Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1300,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.720657
Epoch 1
Validation auc = 0.721127
Epoch 2
Validation auc = 0.694131
Epoch 3
Validation auc = 0.776526
Epoch 4
Loss = 1.1703e+00, PNorm = 22.1197, GNorm = 43.1266, lr_0 = 6.5000e-04
Validation auc = 0.792254
Epoch 5
Validation auc = 0.780047
Epoch 6
Validation auc = 0.795305
Epoch 7
Validation auc = 0.828169
Epoch 8
Validation auc = 0.774178
Epoch 9
Loss = 1.4329e+00, PNorm = 22.1508, GNorm = 18.5403, lr_0 = 9.9743e-04
Validation auc = 0.801408
Epoch 10
Validation auc = 0.806573
Epoch 11
Validation auc = 0.797653
Epoch 12
Validation auc = 0.791080
Epoch 13
Validation auc = 0.775587
Epoch 14
Loss = 8.2653e-01, PNorm = 22.1857, GNorm = 25.5813, lr_0 = 9.8890e-04
Validation auc = 0.774648
Epoch 15
Validation auc = 0.764789
Epoch 16
Validation auc = 0.751174
Epoch 17
Validation auc = 0.724883
Epoch 18
Validation auc = 0.756808
Epoch 19
Loss = 8.5938e-01, PNorm = 22.2157, GNorm = 40.2393, lr_0 = 9.8045e-04
Validation auc = 0.760094
Epoch 20
Validation auc = 0.761972
Epoch 21
Validation auc = 0.772770
Epoch 22
Validation auc = 0.761502
Epoch 23
Validation auc = 0.751174
Epoch 24
Loss = 4.7798e-01, PNorm = 22.2451, GNorm = 9.7827, lr_0 = 9.7207e-04
Validation auc = 0.766667
Epoch 25
Validation auc = 0.774648
Epoch 26
Validation auc = 0.779812
Epoch 27
Validation auc = 0.771831
Epoch 28
Validation auc = 0.753991
Epoch 29
Loss = 7.5086e-01, PNorm = 22.2712, GNorm = 22.3152, lr_0 = 9.6376e-04
Validation auc = 0.752113
Epoch 30
Validation auc = 0.721127
Epoch 31
Validation auc = 0.741784
Epoch 32
Validation auc = 0.746479
Epoch 33
Validation auc = 0.756338
Epoch 34
Loss = 3.9086e-01, PNorm = 22.2964, GNorm = 19.7900, lr_0 = 9.5552e-04
Validation auc = 0.774178
Epoch 35
Validation auc = 0.776056
Epoch 36
Validation auc = 0.741784
Epoch 37
Validation auc = 0.732864
Epoch 38
Validation auc = 0.726761
Epoch 39
Loss = 4.3627e-01, PNorm = 22.3204, GNorm = 15.9648, lr_0 = 9.4735e-04
Validation auc = 0.741315
Epoch 40
Validation auc = 0.751643
Epoch 41
Validation auc = 0.762441
Epoch 42
Validation auc = 0.753052
Epoch 43
Validation auc = 0.753052
Epoch 44
Loss = 3.3038e-01, PNorm = 22.3469, GNorm = 9.4474, lr_0 = 9.3925e-04
Validation auc = 0.736150
Epoch 45
Validation auc = 0.750704
Epoch 46
Validation auc = 0.756338
Epoch 47
Validation auc = 0.765258
Epoch 48
Validation auc = 0.767136
Epoch 49
Loss = 7.3533e-01, PNorm = 22.3723, GNorm = 28.6023, lr_0 = 9.3122e-04
Validation auc = 0.763850
Epoch 50
Validation auc = 0.756338
Epoch 51
Validation auc = 0.730516
Epoch 52
Validation auc = 0.722066
Epoch 53
Validation auc = 0.738967
Epoch 54
Loss = 4.6665e-01, PNorm = 22.3988, GNorm = 15.1857, lr_0 = 9.2326e-04
Validation auc = 0.735211
Epoch 55
Validation auc = 0.729577
Epoch 56
Validation auc = 0.728169
Epoch 57
Validation auc = 0.736150
Epoch 58
Validation auc = 0.732394
Epoch 59
Loss = 4.7774e-01, PNorm = 22.4255, GNorm = 14.0963, lr_0 = 9.1537e-04
Validation auc = 0.730047
Epoch 60
Validation auc = 0.741784
Epoch 61
Validation auc = 0.737559
Epoch 62
Validation auc = 0.742254
Epoch 63
Validation auc = 0.738498
Epoch 64
Loss = 1.6111e-01, PNorm = 22.4505, GNorm = 4.7557, lr_0 = 9.0754e-04
Validation auc = 0.729577
Epoch 65
Validation auc = 0.747887
Epoch 66
Validation auc = 0.768075
Epoch 67
Validation auc = 0.781690
Epoch 68
Validation auc = 0.784507
Epoch 69
Loss = 2.5109e-01, PNorm = 22.4734, GNorm = 10.6583, lr_0 = 8.9978e-04
Validation auc = 0.753052
Epoch 70
Validation auc = 0.752582
Epoch 71
Validation auc = 0.742254
Epoch 72
Validation auc = 0.728638
Epoch 73
Validation auc = 0.708451
Epoch 74
Loss = 5.7401e-01, PNorm = 22.4978, GNorm = 46.4202, lr_0 = 8.9209e-04
Validation auc = 0.718310
Epoch 75
Validation auc = 0.737089
Epoch 76
Validation auc = 0.740845
Epoch 77
Validation auc = 0.741784
Epoch 78
Validation auc = 0.752113
Epoch 79
Loss = 5.9302e-01, PNorm = 22.5300, GNorm = 6.3805, lr_0 = 8.8447e-04
Validation auc = 0.761502
Epoch 80
Validation auc = 0.766667
Epoch 81
Validation auc = 0.746948
Epoch 82
Validation auc = 0.729108
Epoch 83
Validation auc = 0.746948
Epoch 84
Loss = 4.0489e-01, PNorm = 22.5550, GNorm = 8.8180, lr_0 = 8.7691e-04
Validation auc = 0.748357
Epoch 85
Validation auc = 0.760094
Epoch 86
Validation auc = 0.760094
Epoch 87
Validation auc = 0.761502
Epoch 88
Validation auc = 0.746479
Epoch 89
Loss = 3.3314e-01, PNorm = 22.5789, GNorm = 20.1516, lr_0 = 8.6941e-04
Validation auc = 0.730986
Epoch 90
Validation auc = 0.709859
Epoch 91
Validation auc = 0.720657
Epoch 92
Validation auc = 0.719249
Epoch 93
Validation auc = 0.696714
Epoch 94
Loss = 5.7431e-01, PNorm = 22.6028, GNorm = 27.9309, lr_0 = 8.6198e-04
Validation auc = 0.706573
Epoch 95
Validation auc = 0.691080
Epoch 96
Validation auc = 0.695305
Epoch 97
Validation auc = 0.701878
Epoch 98
Validation auc = 0.715493
Epoch 99
Loss = 2.0956e-01, PNorm = 22.6285, GNorm = 9.8022, lr_0 = 8.5461e-04
Validation auc = 0.743192
Epoch 100
Validation auc = 0.746479
Epoch 101
Validation auc = 0.735211
Epoch 102
Validation auc = 0.713146
Epoch 103
Validation auc = 0.703756
Epoch 104
Loss = 2.4825e-01, PNorm = 22.6527, GNorm = 5.8724, lr_0 = 8.4730e-04
Validation auc = 0.704225
Epoch 105
Validation auc = 0.719718
Epoch 106
Validation auc = 0.707042
Epoch 107
Validation auc = 0.725822
Epoch 108
Validation auc = 0.761502
Epoch 109
Loss = 2.6566e-01, PNorm = 22.6754, GNorm = 4.6984, lr_0 = 8.4006e-04
Validation auc = 0.772300
Epoch 110
Validation auc = 0.770423
Epoch 111
Validation auc = 0.778404
Epoch 112
Validation auc = 0.773239
Epoch 113
Validation auc = 0.761033
Epoch 114
Loss = 3.1812e-01, PNorm = 22.6979, GNorm = 12.0800, lr_0 = 8.3288e-04
Validation auc = 0.755869
Epoch 115
Validation auc = 0.754930
Epoch 116
Validation auc = 0.766667
Epoch 117
Validation auc = 0.764789
Epoch 118
Validation auc = 0.751174
Epoch 119
Loss = 2.4243e-01, PNorm = 22.7187, GNorm = 5.0426, lr_0 = 8.2576e-04
Validation auc = 0.729108
Epoch 120
Validation auc = 0.719718
Epoch 121
Validation auc = 0.711737
Epoch 122
Validation auc = 0.715962
Epoch 123
Validation auc = 0.731455
Epoch 124
Loss = 2.5572e-01, PNorm = 22.7395, GNorm = 2.8141, lr_0 = 8.1870e-04
Validation auc = 0.720657
Epoch 125
Validation auc = 0.700939
Epoch 126
Validation auc = 0.700000
Epoch 127
Validation auc = 0.690610
Epoch 128
Validation auc = 0.688263
Epoch 129
Loss = 2.7662e-01, PNorm = 22.7588, GNorm = 22.4024, lr_0 = 8.1170e-04
Validation auc = 0.706103
Epoch 130
Validation auc = 0.732864
Epoch 131
Validation auc = 0.740376
Epoch 132
Validation auc = 0.725822
Epoch 133
Validation auc = 0.725352
Epoch 134
Loss = 2.7450e-01, PNorm = 22.7832, GNorm = 10.7955, lr_0 = 8.0476e-04
Validation auc = 0.697183
Epoch 135
Validation auc = 0.698122
Epoch 136
Validation auc = 0.698122
Epoch 137
Validation auc = 0.702817
Epoch 138
Validation auc = 0.716901
Epoch 139
Loss = 1.9468e-01, PNorm = 22.8071, GNorm = 6.7481, lr_0 = 7.9788e-04
Validation auc = 0.720657
Epoch 140
Validation auc = 0.700469
Epoch 141
Validation auc = 0.720657
Epoch 142
Validation auc = 0.698592
Epoch 143
Validation auc = 0.678404
Epoch 144
Loss = 1.6497e-01, PNorm = 22.8300, GNorm = 7.1479, lr_0 = 7.9106e-04
Validation auc = 0.670423
Epoch 145
Validation auc = 0.663380
Epoch 146
Validation auc = 0.671362
Epoch 147
Validation auc = 0.684507
Epoch 148
Validation auc = 0.699061
Epoch 149
Loss = 2.8302e-01, PNorm = 22.8503, GNorm = 9.0357, lr_0 = 7.8430e-04
Validation auc = 0.700939
Epoch 150
Validation auc = 0.697183
Epoch 151
Validation auc = 0.702347
Epoch 152
Validation auc = 0.712207
Epoch 153
Validation auc = 0.713615
Epoch 154
Loss = 2.0130e-01, PNorm = 22.8690, GNorm = 5.2290, lr_0 = 7.7759e-04
Validation auc = 0.719718
Epoch 155
Validation auc = 0.718310
Epoch 156
Validation auc = 0.712676
Epoch 157
Validation auc = 0.717840
Epoch 158
Validation auc = 0.713615
Epoch 159
Loss = 2.3772e-01, PNorm = 22.8862, GNorm = 10.4510, lr_0 = 7.7095e-04
Validation auc = 0.711737
Epoch 160
Validation auc = 0.715962
Epoch 161
Validation auc = 0.716432
Epoch 162
Validation auc = 0.722066
Epoch 163
Validation auc = 0.721596
Epoch 164
Loss = 1.3933e-01, PNorm = 22.9035, GNorm = 5.6246, lr_0 = 7.6436e-04
Validation auc = 0.709859
Epoch 165
Validation auc = 0.706573
Epoch 166
Validation auc = 0.697653
Epoch 167
Validation auc = 0.699061
Epoch 168
Validation auc = 0.707512
Epoch 169
Loss = 1.4111e-01, PNorm = 22.9188, GNorm = 2.4844, lr_0 = 7.5782e-04
Validation auc = 0.708451
Epoch 170
Validation auc = 0.706573
Epoch 171
Validation auc = 0.707042
Epoch 172
Validation auc = 0.705634
Epoch 173
Validation auc = 0.701408
Epoch 174
Loss = 3.2539e-01, PNorm = 22.9340, GNorm = 1.7285, lr_0 = 7.5134e-04
Validation auc = 0.707512
Epoch 175
Validation auc = 0.709390
Epoch 176
Validation auc = 0.712207
Epoch 177
Validation auc = 0.699531
Epoch 178
Validation auc = 0.702817
Epoch 179
Loss = 2.3531e-01, PNorm = 22.9483, GNorm = 12.1070, lr_0 = 7.4492e-04
Validation auc = 0.706103
Epoch 180
Validation auc = 0.717371
Epoch 181
Validation auc = 0.717371
Epoch 182
Validation auc = 0.718310
Epoch 183
Validation auc = 0.710798
Epoch 184
Loss = 1.8127e-01, PNorm = 22.9664, GNorm = 6.6864, lr_0 = 7.3855e-04
Validation auc = 0.694366
Epoch 185
Validation auc = 0.696244
Epoch 186
Validation auc = 0.707981
Epoch 187
Validation auc = 0.702817
Epoch 188
Validation auc = 0.692019
Epoch 189
Loss = 2.1913e-01, PNorm = 22.9865, GNorm = 8.6191, lr_0 = 7.3224e-04
Validation auc = 0.681690
Epoch 190
Validation auc = 0.686385
Epoch 191
Validation auc = 0.696714
Epoch 192
Validation auc = 0.700939
Epoch 193
Validation auc = 0.692488
Epoch 194
Loss = 2.0398e-01, PNorm = 23.0090, GNorm = 4.9799, lr_0 = 7.2598e-04
Validation auc = 0.690610
Epoch 195
Validation auc = 0.697183
Epoch 196
Validation auc = 0.709859
Epoch 197
Validation auc = 0.709390
Epoch 198
Validation auc = 0.713146
Epoch 199
Loss = 1.3478e-01, PNorm = 23.0291, GNorm = 4.5027, lr_0 = 7.1977e-04
Validation auc = 0.709859
Epoch 200
Validation auc = 0.702347
Epoch 201
Validation auc = 0.701878
Epoch 202
Validation auc = 0.703286
Epoch 203
Validation auc = 0.717840
Epoch 204
Loss = 1.6511e-01, PNorm = 23.0466, GNorm = 7.2945, lr_0 = 7.1362e-04
Validation auc = 0.724413
Epoch 205
Validation auc = 0.739437
Epoch 206
Validation auc = 0.749765
Epoch 207
Validation auc = 0.746948
Epoch 208
Validation auc = 0.733803
Epoch 209
Loss = 1.3151e-01, PNorm = 23.0636, GNorm = 3.0620, lr_0 = 7.0752e-04
Validation auc = 0.722066
Epoch 210
Validation auc = 0.716901
Epoch 211
Validation auc = 0.709859
Epoch 212
Validation auc = 0.711737
Epoch 213
Validation auc = 0.697183
Epoch 214
Loss = 1.4602e-01, PNorm = 23.0807, GNorm = 3.4445, lr_0 = 7.0147e-04
Validation auc = 0.692488
Epoch 215
Validation auc = 0.694366
Epoch 216
Validation auc = 0.692019
Epoch 217
Validation auc = 0.698592
Epoch 218
Validation auc = 0.708451
Epoch 219
Loss = 1.3420e-01, PNorm = 23.0951, GNorm = 3.0376, lr_0 = 6.9548e-04
Validation auc = 0.716432
Epoch 220
Validation auc = 0.717371
Epoch 221
Validation auc = 0.714085
Epoch 222
Validation auc = 0.707042
Epoch 223
Validation auc = 0.696714
Epoch 224
Loss = 1.8564e-01, PNorm = 23.1080, GNorm = 3.4190, lr_0 = 6.8953e-04
Validation auc = 0.690141
Epoch 225
Validation auc = 0.684507
Epoch 226
Validation auc = 0.679343
Epoch 227
Validation auc = 0.681221
Epoch 228
Validation auc = 0.693427
Epoch 229
Loss = 1.2583e-01, PNorm = 23.1202, GNorm = 5.4297, lr_0 = 6.8364e-04
Validation auc = 0.704695
Epoch 230
Validation auc = 0.719718
Epoch 231
Validation auc = 0.723944
Epoch 232
Validation auc = 0.722535
Epoch 233
Validation auc = 0.718310
Epoch 234
Loss = 1.2394e-01, PNorm = 23.1339, GNorm = 8.4972, lr_0 = 6.7779e-04
Validation auc = 0.715962
Epoch 235
Validation auc = 0.707512
Epoch 236
Validation auc = 0.707512
Epoch 237
Validation auc = 0.719249
Epoch 238
Validation auc = 0.725822
Epoch 239
Loss = 1.3331e-01, PNorm = 23.1493, GNorm = 2.3922, lr_0 = 6.7200e-04
Validation auc = 0.726761
Epoch 240
Validation auc = 0.720188
Epoch 241
Validation auc = 0.710329
Epoch 242
Validation auc = 0.700939
Epoch 243
Validation auc = 0.693427
Epoch 244
Loss = 1.4745e-01, PNorm = 23.1650, GNorm = 3.5322, lr_0 = 6.6625e-04
Validation auc = 0.688263
Epoch 245
Validation auc = 0.692019
Epoch 246
Validation auc = 0.694836
Epoch 247
Validation auc = 0.699531
Epoch 248
Validation auc = 0.715962
Epoch 249
Loss = 1.4341e-01, PNorm = 23.1776, GNorm = 4.7605, lr_0 = 6.6056e-04
Validation auc = 0.715962
Epoch 250
Validation auc = 0.714554
Epoch 251
Validation auc = 0.713615
Epoch 252
Validation auc = 0.719718
Epoch 253
Validation auc = 0.728638
Epoch 254
Loss = 1.1355e-01, PNorm = 23.1915, GNorm = 7.5660, lr_0 = 6.5491e-04
Validation auc = 0.728638
Epoch 255
Validation auc = 0.728169
Epoch 256
Validation auc = 0.727700
Epoch 257
Validation auc = 0.722535
Epoch 258
Validation auc = 0.718310
Epoch 259
Loss = 1.5988e-01, PNorm = 23.2055, GNorm = 6.9283, lr_0 = 6.4931e-04
Validation auc = 0.712207
Epoch 260
Validation auc = 0.710329
Epoch 261
Validation auc = 0.711268
Epoch 262
Validation auc = 0.713146
Epoch 263
Validation auc = 0.710329
Epoch 264
Loss = 1.6943e-01, PNorm = 23.2207, GNorm = 9.9571, lr_0 = 6.4376e-04
Validation auc = 0.717371
Epoch 265
Validation auc = 0.729577
Epoch 266
Validation auc = 0.727700
Epoch 267
Validation auc = 0.719718
Epoch 268
Validation auc = 0.712676
Epoch 269
Loss = 1.3404e-01, PNorm = 23.2346, GNorm = 3.9228, lr_0 = 6.3826e-04
Validation auc = 0.705164
Epoch 270
Validation auc = 0.709390
Epoch 271
Validation auc = 0.705164
Epoch 272
Validation auc = 0.704225
Epoch 273
Validation auc = 0.706573
Epoch 274
Loss = 1.0660e-01, PNorm = 23.2488, GNorm = 4.1524, lr_0 = 6.3280e-04
Validation auc = 0.705634
Epoch 275
Validation auc = 0.715493
Epoch 276
Validation auc = 0.718310
Epoch 277
Validation auc = 0.734742
Epoch 278
Validation auc = 0.740845
Epoch 279
Loss = 1.8720e-01, PNorm = 23.2609, GNorm = 7.8858, lr_0 = 6.2739e-04
Validation auc = 0.738967
Epoch 280
Validation auc = 0.723474
Epoch 281
Validation auc = 0.707981
Epoch 282
Validation auc = 0.693427
Epoch 283
Validation auc = 0.696714
Epoch 284
Loss = 1.6929e-01, PNorm = 23.2750, GNorm = 9.6984, lr_0 = 6.2203e-04
Validation auc = 0.700469
Epoch 285
Validation auc = 0.713146
Epoch 286
Validation auc = 0.720188
Epoch 287
Validation auc = 0.723944
Epoch 288
Validation auc = 0.724883
Epoch 289
Loss = 1.0430e-01, PNorm = 23.2917, GNorm = 2.6401, lr_0 = 6.1671e-04
Validation auc = 0.707981
Epoch 290
Validation auc = 0.695305
Epoch 291
Validation auc = 0.686385
Epoch 292
Validation auc = 0.686854
Epoch 293
Validation auc = 0.684977
Epoch 294
Loss = 9.4392e-02, PNorm = 23.3067, GNorm = 3.0746, lr_0 = 6.1144e-04
Validation auc = 0.680282
Epoch 295
Validation auc = 0.682629
Epoch 296
Validation auc = 0.688263
Epoch 297
Validation auc = 0.698592
Epoch 298
Validation auc = 0.699061
Epoch 299
Loss = 1.9063e-01, PNorm = 23.3191, GNorm = 5.9138, lr_0 = 6.0621e-04
Validation auc = 0.702817
Model 0 best validation auc = 0.828169 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.849488
Ensemble test auc = 0.849488
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.659624
Epoch 1
Validation auc = 0.741315
Epoch 2
Validation auc = 0.705164
Epoch 3
Validation auc = 0.764319
Epoch 4
Loss = 7.8705e-01, PNorm = 22.1180, GNorm = 19.6969, lr_0 = 6.5000e-04
Validation auc = 0.792488
Epoch 5
Validation auc = 0.803052
Epoch 6
Validation auc = 0.797653
Epoch 7
Validation auc = 0.846479
Epoch 8
Validation auc = 0.835211
Epoch 9
Loss = 9.4431e-01, PNorm = 22.1444, GNorm = 14.3282, lr_0 = 9.9743e-04
Validation auc = 0.816432
Epoch 10
Validation auc = 0.812676
Epoch 11
Validation auc = 0.799061
Epoch 12
Validation auc = 0.818779
Epoch 13
Validation auc = 0.787324
Epoch 14
Loss = 1.2810e+00, PNorm = 22.1770, GNorm = 54.8598, lr_0 = 9.8890e-04
Validation auc = 0.788263
Epoch 15
Validation auc = 0.775117
Epoch 16
Validation auc = 0.735211
Epoch 17
Validation auc = 0.730516
Epoch 18
Validation auc = 0.730986
Epoch 19
Loss = 6.9450e-01, PNorm = 22.2065, GNorm = 15.3451, lr_0 = 9.8045e-04
Validation auc = 0.730047
Epoch 20
Validation auc = 0.753991
Epoch 21
Validation auc = 0.737089
Epoch 22
Validation auc = 0.746009
Epoch 23
Validation auc = 0.760094
Epoch 24
Loss = 5.5434e-01, PNorm = 22.2335, GNorm = 9.6205, lr_0 = 9.7207e-04
Validation auc = 0.743192
Epoch 25
Validation auc = 0.750704
Epoch 26
Validation auc = 0.777465
Epoch 27
Validation auc = 0.798592
Epoch 28
Validation auc = 0.809390
Epoch 29
Loss = 1.4066e+00, PNorm = 22.2649, GNorm = 42.6295, lr_0 = 9.6376e-04
Validation auc = 0.807981
Epoch 30
Validation auc = 0.734272
Epoch 31
Validation auc = 0.785915
Epoch 32
Validation auc = 0.748826
Epoch 33
Validation auc = 0.748357
Epoch 34
Loss = 7.3472e-01, PNorm = 22.3021, GNorm = 27.1843, lr_0 = 9.5552e-04
Validation auc = 0.739437
Epoch 35
Validation auc = 0.754460
Epoch 36
Validation auc = 0.769953
Epoch 37
Validation auc = 0.768075
Epoch 38
Validation auc = 0.757746
Epoch 39
Loss = 7.3320e-01, PNorm = 22.3385, GNorm = 21.4693, lr_0 = 9.4735e-04
Validation auc = 0.771362
Epoch 40
Validation auc = 0.781690
Epoch 41
Validation auc = 0.776995
Epoch 42
Validation auc = 0.769014
Epoch 43
Validation auc = 0.755399
Epoch 44
Loss = 4.1239e-01, PNorm = 22.3656, GNorm = 6.8675, lr_0 = 9.3925e-04
Validation auc = 0.744131
Epoch 45
Validation auc = 0.732864
Epoch 46
Validation auc = 0.729577
Epoch 47
Validation auc = 0.738967
Epoch 48
Validation auc = 0.763850
Epoch 49
Loss = 4.7913e-01, PNorm = 22.3879, GNorm = 7.5238, lr_0 = 9.3122e-04
Validation auc = 0.772300
Epoch 50
Validation auc = 0.762911
Epoch 51
Validation auc = 0.750235
Epoch 52
Validation auc = 0.769484
Epoch 53
Validation auc = 0.763380
Epoch 54
Loss = 3.9103e-01, PNorm = 22.4080, GNorm = 19.1997, lr_0 = 9.2326e-04
Validation auc = 0.765728
Epoch 55
Validation auc = 0.773239
Epoch 56
Validation auc = 0.773239
Epoch 57
Validation auc = 0.768545
Epoch 58
Validation auc = 0.763380
Epoch 59
Loss = 3.3770e-01, PNorm = 22.4288, GNorm = 9.2719, lr_0 = 9.1537e-04
Validation auc = 0.746479
Epoch 60
Validation auc = 0.743192
Epoch 61
Validation auc = 0.725352
Epoch 62
Validation auc = 0.722066
Epoch 63
Validation auc = 0.740845
Epoch 64
Loss = 4.2148e-01, PNorm = 22.4478, GNorm = 12.5438, lr_0 = 9.0754e-04
Validation auc = 0.746479
Epoch 65
Validation auc = 0.765728
Epoch 66
Validation auc = 0.780282
Epoch 67
Validation auc = 0.775117
Epoch 68
Validation auc = 0.751174
Epoch 69
Loss = 2.1289e-01, PNorm = 22.4655, GNorm = 11.4386, lr_0 = 8.9978e-04
Validation auc = 0.738028
Epoch 70
Validation auc = 0.738498
Epoch 71
Validation auc = 0.746009
Epoch 72
Validation auc = 0.747418
Epoch 73
Validation auc = 0.737089
Epoch 74
Loss = 3.7595e-01, PNorm = 22.4844, GNorm = 11.8328, lr_0 = 8.9209e-04
Validation auc = 0.732394
Epoch 75
Validation auc = 0.719249
Epoch 76
Validation auc = 0.717371
Epoch 77
Validation auc = 0.725822
Epoch 78
Validation auc = 0.727700
Epoch 79
Loss = 2.1548e-01, PNorm = 22.5052, GNorm = 5.2933, lr_0 = 8.8447e-04
Validation auc = 0.734272
Epoch 80
Validation auc = 0.765258
Epoch 81
Validation auc = 0.770892
Epoch 82
Validation auc = 0.738028
Epoch 83
Validation auc = 0.724883
Epoch 84
Loss = 4.3427e-01, PNorm = 22.5287, GNorm = 11.1726, lr_0 = 8.7691e-04
Validation auc = 0.729577
Epoch 85
Validation auc = 0.723944
Epoch 86
Validation auc = 0.721127
Epoch 87
Validation auc = 0.751643
Epoch 88
Validation auc = 0.749296
Epoch 89
Loss = 3.9704e-01, PNorm = 22.5532, GNorm = 17.0933, lr_0 = 8.6941e-04
Validation auc = 0.742254
Epoch 90
Validation auc = 0.744601
Epoch 91
Validation auc = 0.728169
Epoch 92
Validation auc = 0.742254
Epoch 93
Validation auc = 0.740845
Epoch 94
Loss = 2.9091e-01, PNorm = 22.5767, GNorm = 7.8581, lr_0 = 8.6198e-04
Validation auc = 0.736150
Epoch 95
Validation auc = 0.732864
Epoch 96
Validation auc = 0.736150
Epoch 97
Validation auc = 0.737559
Epoch 98
Validation auc = 0.744131
Epoch 99
Loss = 2.6375e-01, PNorm = 22.6000, GNorm = 16.7658, lr_0 = 8.5461e-04
Validation auc = 0.746479
Epoch 100
Validation auc = 0.740845
Epoch 101
Validation auc = 0.729577
Epoch 102
Validation auc = 0.714554
Epoch 103
Validation auc = 0.711268
Epoch 104
Loss = 2.2528e-01, PNorm = 22.6210, GNorm = 4.1627, lr_0 = 8.4730e-04
Validation auc = 0.722066
Epoch 105
Validation auc = 0.728169
Epoch 106
Validation auc = 0.706103
Epoch 107
Validation auc = 0.698122
Epoch 108
Validation auc = 0.704695
Epoch 109
Loss = 2.9167e-01, PNorm = 22.6427, GNorm = 7.2819, lr_0 = 8.4006e-04
Validation auc = 0.700000
Epoch 110
Validation auc = 0.695775
Epoch 111
Validation auc = 0.692958
Epoch 112
Validation auc = 0.695305
Epoch 113
Validation auc = 0.707981
Epoch 114
Loss = 2.7229e-01, PNorm = 22.6657, GNorm = 9.7147, lr_0 = 8.3288e-04
Validation auc = 0.713146
Epoch 115
Validation auc = 0.712207
Epoch 116
Validation auc = 0.715493
Epoch 117
Validation auc = 0.721127
Epoch 118
Validation auc = 0.722535
Epoch 119
Loss = 2.3123e-01, PNorm = 22.6878, GNorm = 7.8937, lr_0 = 8.2576e-04
Validation auc = 0.730047
Epoch 120
Validation auc = 0.719718
Epoch 121
Validation auc = 0.710798
Epoch 122
Validation auc = 0.700469
Epoch 123
Validation auc = 0.692958
Epoch 124
Loss = 2.0537e-01, PNorm = 22.7098, GNorm = 3.8098, lr_0 = 8.1870e-04
Validation auc = 0.690610
Epoch 125
Validation auc = 0.693897
Epoch 126
Validation auc = 0.695305
Epoch 127
Validation auc = 0.688263
Epoch 128
Validation auc = 0.701408
Epoch 129
Loss = 3.0438e-01, PNorm = 22.7291, GNorm = 9.5227, lr_0 = 8.1170e-04
Validation auc = 0.721596
Epoch 130
Validation auc = 0.706103
Epoch 131
Validation auc = 0.696244
Epoch 132
Validation auc = 0.705164
Epoch 133
Validation auc = 0.718310
Epoch 134
Loss = 5.3077e-01, PNorm = 22.7503, GNorm = 19.7351, lr_0 = 8.0476e-04
Validation auc = 0.726291
Epoch 135
Validation auc = 0.712676
Epoch 136
Validation auc = 0.711737
Epoch 137
Validation auc = 0.737559
Epoch 138
Validation auc = 0.739437
Epoch 139
Loss = 3.3743e-01, PNorm = 22.7760, GNorm = 6.5381, lr_0 = 7.9788e-04
Validation auc = 0.718310
Epoch 140
Validation auc = 0.709390
Epoch 141
Validation auc = 0.722535
Epoch 142
Validation auc = 0.717840
Epoch 143
Validation auc = 0.708920
Epoch 144
Loss = 1.2065e-01, PNorm = 22.8022, GNorm = 3.0367, lr_0 = 7.9106e-04
Validation auc = 0.688263
Epoch 145
Validation auc = 0.707981
Epoch 146
Validation auc = 0.723474
Epoch 147
Validation auc = 0.722535
Epoch 148
Validation auc = 0.721596
Epoch 149
Loss = 2.9323e-01, PNorm = 22.8228, GNorm = 5.7752, lr_0 = 7.8430e-04
Validation auc = 0.722066
Epoch 150
Validation auc = 0.715493
Epoch 151
Validation auc = 0.711737
Epoch 152
Validation auc = 0.706573
Epoch 153
Validation auc = 0.706573
Epoch 154
Loss = 1.2327e-01, PNorm = 22.8420, GNorm = 2.1066, lr_0 = 7.7759e-04
Validation auc = 0.721127
Epoch 155
Validation auc = 0.725822
Epoch 156
Validation auc = 0.725822
Epoch 157
Validation auc = 0.719718
Epoch 158
Validation auc = 0.709859
Epoch 159
Loss = 1.6665e-01, PNorm = 22.8582, GNorm = 4.6089, lr_0 = 7.7095e-04
Validation auc = 0.712207
Epoch 160
Validation auc = 0.724413
Epoch 161
Validation auc = 0.734742
Epoch 162
Validation auc = 0.738498
Epoch 163
Validation auc = 0.735681
Epoch 164
Loss = 2.6179e-01, PNorm = 22.8742, GNorm = 7.7284, lr_0 = 7.6436e-04
Validation auc = 0.727230
Epoch 165
Validation auc = 0.724413
Epoch 166
Validation auc = 0.716901
Epoch 167
Validation auc = 0.709390
Epoch 168
Validation auc = 0.708451
Epoch 169
Loss = 2.5327e-01, PNorm = 22.8919, GNorm = 2.5321, lr_0 = 7.5782e-04
Validation auc = 0.716432
Epoch 170
Validation auc = 0.734272
Epoch 171
Validation auc = 0.735211
Epoch 172
Validation auc = 0.726761
Epoch 173
Validation auc = 0.731455
Epoch 174
Loss = 2.3526e-01, PNorm = 22.9102, GNorm = 5.4446, lr_0 = 7.5134e-04
Validation auc = 0.737089
Epoch 175
Validation auc = 0.740845
Epoch 176
Validation auc = 0.744131
Epoch 177
Validation auc = 0.733803
Epoch 178
Validation auc = 0.734272
Epoch 179
Loss = 1.6023e-01, PNorm = 22.9273, GNorm = 5.0136, lr_0 = 7.4492e-04
Validation auc = 0.739437
Epoch 180
Validation auc = 0.735211
Epoch 181
Validation auc = 0.724883
Epoch 182
Validation auc = 0.721596
Epoch 183
Validation auc = 0.720188
Epoch 184
Loss = 1.5348e-01, PNorm = 22.9454, GNorm = 7.9541, lr_0 = 7.3855e-04
Validation auc = 0.713615
Epoch 185
Validation auc = 0.727700
Epoch 186
Validation auc = 0.732864
Epoch 187
Validation auc = 0.740845
Epoch 188
Validation auc = 0.739906
Epoch 189
Loss = 2.0229e-01, PNorm = 22.9653, GNorm = 7.2010, lr_0 = 7.3224e-04
Validation auc = 0.749765
Epoch 190
Validation auc = 0.748826
Epoch 191
Validation auc = 0.748357
Epoch 192
Validation auc = 0.737559
Epoch 193
Validation auc = 0.738967
Epoch 194
Loss = 2.5749e-01, PNorm = 22.9851, GNorm = 6.3468, lr_0 = 7.2598e-04
Validation auc = 0.740376
Epoch 195
Validation auc = 0.739906
Epoch 196
Validation auc = 0.749296
Epoch 197
Validation auc = 0.750235
Epoch 198
Validation auc = 0.748826
Epoch 199
Loss = 1.7579e-01, PNorm = 23.0026, GNorm = 7.2441, lr_0 = 7.1977e-04
Validation auc = 0.746948
Epoch 200
Validation auc = 0.748357
Epoch 201
Validation auc = 0.745540
Epoch 202
Validation auc = 0.733803
Epoch 203
Validation auc = 0.732394
Epoch 204
Loss = 2.0214e-01, PNorm = 23.0178, GNorm = 4.7647, lr_0 = 7.1362e-04
Validation auc = 0.734742
Epoch 205
Validation auc = 0.750235
Epoch 206
Validation auc = 0.759624
Epoch 207
Validation auc = 0.765728
Epoch 208
Validation auc = 0.759624
Epoch 209
Loss = 2.8126e-01, PNorm = 23.0349, GNorm = 3.6097, lr_0 = 7.0752e-04
Validation auc = 0.747887
Epoch 210
Validation auc = 0.738028
Epoch 211
Validation auc = 0.723944
Epoch 212
Validation auc = 0.721596
Epoch 213
Validation auc = 0.722535
Epoch 214
Loss = 1.4206e-01, PNorm = 23.0509, GNorm = 5.3573, lr_0 = 7.0147e-04
Validation auc = 0.722535
Epoch 215
Validation auc = 0.723944
Epoch 216
Validation auc = 0.728638
Epoch 217
Validation auc = 0.735681
Epoch 218
Validation auc = 0.735211
Epoch 219
Loss = 2.0579e-01, PNorm = 23.0686, GNorm = 10.5609, lr_0 = 6.9548e-04
Validation auc = 0.726291
Epoch 220
Validation auc = 0.703756
Epoch 221
Validation auc = 0.705164
Epoch 222
Validation auc = 0.693427
Epoch 223
Validation auc = 0.685915
Epoch 224
Loss = 2.5829e-01, PNorm = 23.0858, GNorm = 7.5148, lr_0 = 6.8953e-04
Validation auc = 0.693897
Epoch 225
Validation auc = 0.706573
Epoch 226
Validation auc = 0.714085
Epoch 227
Validation auc = 0.723474
Epoch 228
Validation auc = 0.738028
Epoch 229
Loss = 1.5642e-01, PNorm = 23.1028, GNorm = 11.3756, lr_0 = 6.8364e-04
Validation auc = 0.726761
Epoch 230
Validation auc = 0.715493
Epoch 231
Validation auc = 0.701878
Epoch 232
Validation auc = 0.695305
Epoch 233
Validation auc = 0.701408
Epoch 234
Loss = 1.1811e-01, PNorm = 23.1191, GNorm = 4.3145, lr_0 = 6.7779e-04
Validation auc = 0.705164
Epoch 235
Validation auc = 0.721127
Epoch 236
Validation auc = 0.749765
Epoch 237
Validation auc = 0.755869
Epoch 238
Validation auc = 0.751643
Epoch 239
Loss = 3.0098e-01, PNorm = 23.1346, GNorm = 10.4255, lr_0 = 6.7200e-04
Validation auc = 0.748357
Epoch 240
Validation auc = 0.719718
Epoch 241
Validation auc = 0.705164
Epoch 242
Validation auc = 0.700469
Epoch 243
Validation auc = 0.708451
Epoch 244
Loss = 1.7084e-01, PNorm = 23.1529, GNorm = 5.8794, lr_0 = 6.6625e-04
Validation auc = 0.720657
Epoch 245
Validation auc = 0.730047
Epoch 246
Validation auc = 0.730986
Epoch 247
Validation auc = 0.728169
Epoch 248
Validation auc = 0.715023
Epoch 249
Loss = 1.1080e-01, PNorm = 23.1705, GNorm = 7.6869, lr_0 = 6.6056e-04
Validation auc = 0.699061
Epoch 250
Validation auc = 0.694366
Epoch 251
Validation auc = 0.687324
Epoch 252
Validation auc = 0.689202
Epoch 253
Validation auc = 0.694836
Epoch 254
Loss = 1.1508e-01, PNorm = 23.1848, GNorm = 2.5978, lr_0 = 6.5491e-04
Validation auc = 0.712207
Epoch 255
Validation auc = 0.720657
Epoch 256
Validation auc = 0.727700
Epoch 257
Validation auc = 0.716432
Epoch 258
Validation auc = 0.709390
Epoch 259
Loss = 1.4054e-01, PNorm = 23.1973, GNorm = 5.7440, lr_0 = 6.4931e-04
Validation auc = 0.705634
Epoch 260
Validation auc = 0.704695
Epoch 261
Validation auc = 0.705634
Epoch 262
Validation auc = 0.719718
Epoch 263
Validation auc = 0.736150
Epoch 264
Loss = 1.1059e-01, PNorm = 23.2094, GNorm = 3.9169, lr_0 = 6.4376e-04
Validation auc = 0.741784
Epoch 265
Validation auc = 0.743192
Epoch 266
Validation auc = 0.739437
Epoch 267
Validation auc = 0.732864
Epoch 268
Validation auc = 0.723944
Epoch 269
Loss = 8.4727e-02, PNorm = 23.2222, GNorm = 2.2505, lr_0 = 6.3826e-04
Validation auc = 0.730047
Epoch 270
Validation auc = 0.721596
Epoch 271
Validation auc = 0.712207
Epoch 272
Validation auc = 0.713146
Epoch 273
Validation auc = 0.721127
Epoch 274
Loss = 9.7208e-02, PNorm = 23.2359, GNorm = 3.8187, lr_0 = 6.3280e-04
Validation auc = 0.727230
Epoch 275
Validation auc = 0.725352
Epoch 276
Validation auc = 0.723474
Epoch 277
Validation auc = 0.723944
Epoch 278
Validation auc = 0.722535
Epoch 279
Loss = 1.1046e-01, PNorm = 23.2476, GNorm = 2.8244, lr_0 = 6.2739e-04
Validation auc = 0.716432
Epoch 280
Validation auc = 0.701878
Epoch 281
Validation auc = 0.695305
Epoch 282
Validation auc = 0.693427
Epoch 283
Validation auc = 0.694836
Epoch 284
Loss = 8.4268e-02, PNorm = 23.2587, GNorm = 1.7201, lr_0 = 6.2203e-04
Validation auc = 0.700000
Epoch 285
Validation auc = 0.704225
Epoch 286
Validation auc = 0.710798
Epoch 287
Validation auc = 0.705634
Epoch 288
Validation auc = 0.702817
Epoch 289
Loss = 1.0995e-01, PNorm = 23.2700, GNorm = 4.8789, lr_0 = 6.1671e-04
Validation auc = 0.707981
Epoch 290
Validation auc = 0.709390
Epoch 291
Validation auc = 0.711737
Epoch 292
Validation auc = 0.714554
Epoch 293
Validation auc = 0.712207
Epoch 294
Loss = 1.2175e-01, PNorm = 23.2809, GNorm = 3.1329, lr_0 = 6.1144e-04
Validation auc = 0.708451
Epoch 295
Validation auc = 0.704695
Epoch 296
Validation auc = 0.707042
Epoch 297
Validation auc = 0.707042
Epoch 298
Validation auc = 0.713615
Epoch 299
Loss = 1.7323e-01, PNorm = 23.2914, GNorm = 2.6097, lr_0 = 6.0621e-04
Validation auc = 0.705164
Model 0 best validation auc = 0.846479 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.797110
Ensemble test auc = 0.797110
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.670423
Epoch 1
Validation auc = 0.663850
Epoch 2
Validation auc = 0.672770
Epoch 3
Validation auc = 0.759155
Epoch 4
Loss = 1.3919e+00, PNorm = 22.1183, GNorm = 44.1282, lr_0 = 6.5000e-04
Validation auc = 0.758685
Epoch 5
Validation auc = 0.779812
Epoch 6
Validation auc = 0.792488
Epoch 7
Validation auc = 0.798592
Epoch 8
Validation auc = 0.815023
Epoch 9
Loss = 1.1804e+00, PNorm = 22.1458, GNorm = 31.0839, lr_0 = 9.9743e-04
Validation auc = 0.801878
Epoch 10
Validation auc = 0.763850
Epoch 11
Validation auc = 0.765728
Epoch 12
Validation auc = 0.771831
Epoch 13
Validation auc = 0.779812
Epoch 14
Loss = 1.0785e+00, PNorm = 22.1825, GNorm = 37.8303, lr_0 = 9.8890e-04
Validation auc = 0.777934
Epoch 15
Validation auc = 0.758451
Epoch 16
Validation auc = 0.776995
Epoch 17
Validation auc = 0.775117
Epoch 18
Validation auc = 0.753521
Epoch 19
Loss = 9.3819e-01, PNorm = 22.2164, GNorm = 27.3091, lr_0 = 9.8045e-04
Validation auc = 0.766667
Epoch 20
Validation auc = 0.803756
Epoch 21
Validation auc = 0.802817
Epoch 22
Validation auc = 0.808451
Epoch 23
Validation auc = 0.792958
Epoch 24
Loss = 8.7687e-01, PNorm = 22.2449, GNorm = 16.7113, lr_0 = 9.7207e-04
Validation auc = 0.782160
Epoch 25
Validation auc = 0.766197
Epoch 26
Validation auc = 0.752113
Epoch 27
Validation auc = 0.745540
Epoch 28
Validation auc = 0.772300
Epoch 29
Loss = 1.0286e+00, PNorm = 22.2715, GNorm = 32.1970, lr_0 = 9.6376e-04
Validation auc = 0.787793
Epoch 30
Validation auc = 0.741315
Epoch 31
Validation auc = 0.773709
Epoch 32
Validation auc = 0.789202
Epoch 33
Validation auc = 0.788732
Epoch 34
Loss = 1.1478e+00, PNorm = 22.2982, GNorm = 27.2487, lr_0 = 9.5552e-04
Validation auc = 0.782629
Epoch 35
Validation auc = 0.789671
Epoch 36
Validation auc = 0.800000
Epoch 37
Validation auc = 0.792958
Epoch 38
Validation auc = 0.798592
Epoch 39
Loss = 6.0438e-01, PNorm = 22.3251, GNorm = 11.8145, lr_0 = 9.4735e-04
Validation auc = 0.794836
Epoch 40
Validation auc = 0.769014
Epoch 41
Validation auc = 0.789202
Epoch 42
Validation auc = 0.737089
Epoch 43
Validation auc = 0.769484
Epoch 44
Loss = 8.3495e-01, PNorm = 22.3505, GNorm = 29.5199, lr_0 = 9.3925e-04
Validation auc = 0.761972
Epoch 45
Validation auc = 0.763380
Epoch 46
Validation auc = 0.752113
Epoch 47
Validation auc = 0.730047
Epoch 48
Validation auc = 0.726761
Epoch 49
Loss = 4.9211e-01, PNorm = 22.3731, GNorm = 7.2225, lr_0 = 9.3122e-04
Validation auc = 0.763380
Epoch 50
Validation auc = 0.762911
Epoch 51
Validation auc = 0.737559
Epoch 52
Validation auc = 0.763380
Epoch 53
Validation auc = 0.744131
Epoch 54
Loss = 4.7693e-01, PNorm = 22.3973, GNorm = 24.3808, lr_0 = 9.2326e-04
Validation auc = 0.731925
Epoch 55
Validation auc = 0.703756
Epoch 56
Validation auc = 0.767606
Epoch 57
Validation auc = 0.769953
Epoch 58
Validation auc = 0.787793
Epoch 59
Loss = 4.4802e-01, PNorm = 22.4242, GNorm = 5.8212, lr_0 = 9.1537e-04
Validation auc = 0.784977
Epoch 60
Validation auc = 0.774178
Epoch 61
Validation auc = 0.768075
Epoch 62
Validation auc = 0.744131
Epoch 63
Validation auc = 0.730047
Epoch 64
Loss = 4.5726e-01, PNorm = 22.4506, GNorm = 9.9806, lr_0 = 9.0754e-04
Validation auc = 0.736620
Epoch 65
Validation auc = 0.749765
Epoch 66
Validation auc = 0.767606
Epoch 67
Validation auc = 0.757277
Epoch 68
Validation auc = 0.762911
Epoch 69
Loss = 4.4576e-01, PNorm = 22.4755, GNorm = 9.8965, lr_0 = 8.9978e-04
Validation auc = 0.771362
Epoch 70
Validation auc = 0.774178
Epoch 71
Validation auc = 0.775587
Epoch 72
Validation auc = 0.773709
Epoch 73
Validation auc = 0.780751
Epoch 74
Loss = 3.6408e-01, PNorm = 22.5001, GNorm = 19.6224, lr_0 = 8.9209e-04
Validation auc = 0.777934
Epoch 75
Validation auc = 0.761502
Epoch 76
Validation auc = 0.768545
Epoch 77
Validation auc = 0.773239
Epoch 78
Validation auc = 0.771831
Epoch 79
Loss = 4.8256e-01, PNorm = 22.5248, GNorm = 12.5488, lr_0 = 8.8447e-04
Validation auc = 0.777465
Epoch 80
Validation auc = 0.774178
Epoch 81
Validation auc = 0.758216
Epoch 82
Validation auc = 0.742254
Epoch 83
Validation auc = 0.743192
Epoch 84
Loss = 4.5994e-01, PNorm = 22.5464, GNorm = 15.4238, lr_0 = 8.7691e-04
Validation auc = 0.758685
Epoch 85
Validation auc = 0.717371
Epoch 86
Validation auc = 0.743662
Epoch 87
Validation auc = 0.756338
Epoch 88
Validation auc = 0.745070
Epoch 89
Loss = 3.1585e-01, PNorm = 22.5684, GNorm = 12.2944, lr_0 = 8.6941e-04
Validation auc = 0.734742
Epoch 90
Validation auc = 0.728638
Epoch 91
Validation auc = 0.738028
Epoch 92
Validation auc = 0.740376
Epoch 93
Validation auc = 0.745540
Epoch 94
Loss = 2.4788e-01, PNorm = 22.5897, GNorm = 6.2124, lr_0 = 8.6198e-04
Validation auc = 0.751174
Epoch 95
Validation auc = 0.737089
Epoch 96
Validation auc = 0.734272
Epoch 97
Validation auc = 0.715023
Epoch 98
Validation auc = 0.724883
Epoch 99
Loss = 3.1111e-01, PNorm = 22.6094, GNorm = 11.4166, lr_0 = 8.5461e-04
Validation auc = 0.746948
Epoch 100
Validation auc = 0.755399
Epoch 101
Validation auc = 0.740376
Epoch 102
Validation auc = 0.731455
Epoch 103
Validation auc = 0.717840
Epoch 104
Loss = 2.8836e-01, PNorm = 22.6320, GNorm = 22.5605, lr_0 = 8.4730e-04
Validation auc = 0.722066
Epoch 105
Validation auc = 0.696244
Epoch 106
Validation auc = 0.724883
Epoch 107
Validation auc = 0.747418
Epoch 108
Validation auc = 0.753052
Epoch 109
Loss = 2.7107e-01, PNorm = 22.6565, GNorm = 5.3011, lr_0 = 8.4006e-04
Validation auc = 0.754460
Epoch 110
Validation auc = 0.752113
Epoch 111
Validation auc = 0.746479
Epoch 112
Validation auc = 0.737089
Epoch 113
Validation auc = 0.729577
Epoch 114
Loss = 4.0587e-01, PNorm = 22.6781, GNorm = 12.9903, lr_0 = 8.3288e-04
Validation auc = 0.723474
Epoch 115
Validation auc = 0.728638
Epoch 116
Validation auc = 0.722066
Epoch 117
Validation auc = 0.725352
Epoch 118
Validation auc = 0.734272
Epoch 119
Loss = 3.5358e-01, PNorm = 22.7006, GNorm = 16.6752, lr_0 = 8.2576e-04
Validation auc = 0.746479
Epoch 120
Validation auc = 0.748357
Epoch 121
Validation auc = 0.746479
Epoch 122
Validation auc = 0.736620
Epoch 123
Validation auc = 0.752113
Epoch 124
Loss = 2.0612e-01, PNorm = 22.7230, GNorm = 7.0920, lr_0 = 8.1870e-04
Validation auc = 0.746009
Epoch 125
Validation auc = 0.743192
Epoch 126
Validation auc = 0.726761
Epoch 127
Validation auc = 0.715962
Epoch 128
Validation auc = 0.714085
Epoch 129
Loss = 2.9601e-01, PNorm = 22.7448, GNorm = 5.5323, lr_0 = 8.1170e-04
Validation auc = 0.713146
Epoch 130
Validation auc = 0.713615
Epoch 131
Validation auc = 0.736150
Epoch 132
Validation auc = 0.738498
Epoch 133
Validation auc = 0.731455
Epoch 134
Loss = 1.5494e-01, PNorm = 22.7637, GNorm = 2.2338, lr_0 = 8.0476e-04
Validation auc = 0.723005
Epoch 135
Validation auc = 0.707981
Epoch 136
Validation auc = 0.705164
Epoch 137
Validation auc = 0.707512
Epoch 138
Validation auc = 0.709859
Epoch 139
Loss = 2.7550e-01, PNorm = 22.7800, GNorm = 8.4449, lr_0 = 7.9788e-04
Validation auc = 0.714554
Epoch 140
Validation auc = 0.708920
Epoch 141
Validation auc = 0.702817
Epoch 142
Validation auc = 0.708920
Epoch 143
Validation auc = 0.708451
Epoch 144
Loss = 4.8020e-01, PNorm = 22.7980, GNorm = 20.0470, lr_0 = 7.9106e-04
Validation auc = 0.713615
Epoch 145
Validation auc = 0.711737
Epoch 146
Validation auc = 0.714085
Epoch 147
Validation auc = 0.736150
Epoch 148
Validation auc = 0.740376
Epoch 149
Loss = 2.2659e-01, PNorm = 22.8207, GNorm = 5.6560, lr_0 = 7.8430e-04
Validation auc = 0.725352
Epoch 150
Validation auc = 0.715023
Epoch 151
Validation auc = 0.722066
Epoch 152
Validation auc = 0.738967
Epoch 153
Validation auc = 0.753991
Epoch 154
Loss = 2.6909e-01, PNorm = 22.8456, GNorm = 10.2235, lr_0 = 7.7759e-04
Validation auc = 0.759624
Epoch 155
Validation auc = 0.759624
Epoch 156
Validation auc = 0.742254
Epoch 157
Validation auc = 0.743662
Epoch 158
Validation auc = 0.747887
Epoch 159
Loss = 3.1870e-01, PNorm = 22.8669, GNorm = 8.1806, lr_0 = 7.7095e-04
Validation auc = 0.750704
Epoch 160
Validation auc = 0.744131
Epoch 161
Validation auc = 0.749765
Epoch 162
Validation auc = 0.749765
Epoch 163
Validation auc = 0.753521
Epoch 164
Loss = 1.8890e-01, PNorm = 22.8867, GNorm = 7.2464, lr_0 = 7.6436e-04
Validation auc = 0.760563
Epoch 165
Validation auc = 0.767606
Epoch 166
Validation auc = 0.774178
Epoch 167
Validation auc = 0.771362
Epoch 168
Validation auc = 0.765728
Epoch 169
Loss = 1.5028e-01, PNorm = 22.9041, GNorm = 4.4301, lr_0 = 7.5782e-04
Validation auc = 0.767136
Epoch 170
Validation auc = 0.774648
Epoch 171
Validation auc = 0.774648
Epoch 172
Validation auc = 0.775117
Epoch 173
Validation auc = 0.769484
Epoch 174
Loss = 3.1094e-01, PNorm = 22.9197, GNorm = 7.7571, lr_0 = 7.5134e-04
Validation auc = 0.768545
Epoch 175
Validation auc = 0.760563
Epoch 176
Validation auc = 0.745540
Epoch 177
Validation auc = 0.743192
Epoch 178
Validation auc = 0.741315
Epoch 179
Loss = 1.7065e-01, PNorm = 22.9365, GNorm = 2.9214, lr_0 = 7.4492e-04
Validation auc = 0.753521
Epoch 180
Validation auc = 0.756338
Epoch 181
Validation auc = 0.753052
Epoch 182
Validation auc = 0.753052
Epoch 183
Validation auc = 0.750704
Epoch 184
Loss = 2.5155e-01, PNorm = 22.9525, GNorm = 2.3999, lr_0 = 7.3855e-04
Validation auc = 0.739437
Epoch 185
Validation auc = 0.734742
Epoch 186
Validation auc = 0.754930
Epoch 187
Validation auc = 0.751643
Epoch 188
Validation auc = 0.760563
Epoch 189
Loss = 1.4420e-01, PNorm = 22.9682, GNorm = 5.2604, lr_0 = 7.3224e-04
Validation auc = 0.762911
Epoch 190
Validation auc = 0.764319
Epoch 191
Validation auc = 0.769014
Epoch 192
Validation auc = 0.761972
Epoch 193
Validation auc = 0.758216
Epoch 194
Loss = 1.8355e-01, PNorm = 22.9882, GNorm = 3.9805, lr_0 = 7.2598e-04
Validation auc = 0.746479
Epoch 195
Validation auc = 0.750235
Epoch 196
Validation auc = 0.749296
Epoch 197
Validation auc = 0.757277
Epoch 198
Validation auc = 0.755399
Epoch 199
Loss = 1.8444e-01, PNorm = 23.0057, GNorm = 4.4062, lr_0 = 7.1977e-04
Validation auc = 0.750704
Epoch 200
Validation auc = 0.747887
Epoch 201
Validation auc = 0.752113
Epoch 202
Validation auc = 0.756338
Epoch 203
Validation auc = 0.757277
Epoch 204
Loss = 2.0326e-01, PNorm = 23.0211, GNorm = 12.7386, lr_0 = 7.1362e-04
Validation auc = 0.757746
Epoch 205
Validation auc = 0.765258
Epoch 206
Validation auc = 0.764319
Epoch 207
Validation auc = 0.756808
Epoch 208
Validation auc = 0.732394
Epoch 209
Loss = 5.7729e-02, PNorm = 23.0358, GNorm = 1.6068, lr_0 = 7.0752e-04
Validation auc = 0.720657
Epoch 210
Validation auc = 0.717840
Epoch 211
Validation auc = 0.717840
Epoch 212
Validation auc = 0.728169
Epoch 213
Validation auc = 0.738498
Epoch 214
Loss = 1.3081e-01, PNorm = 23.0503, GNorm = 4.2629, lr_0 = 7.0147e-04
Validation auc = 0.754460
Epoch 215
Validation auc = 0.759624
Epoch 216
Validation auc = 0.756808
Epoch 217
Validation auc = 0.741315
Epoch 218
Validation auc = 0.743192
Epoch 219
Loss = 1.4836e-01, PNorm = 23.0643, GNorm = 3.5900, lr_0 = 6.9548e-04
Validation auc = 0.740376
Epoch 220
Validation auc = 0.737559
Epoch 221
Validation auc = 0.736150
Epoch 222
Validation auc = 0.738028
Epoch 223
Validation auc = 0.736620
Epoch 224
Loss = 1.5134e-01, PNorm = 23.0781, GNorm = 4.7064, lr_0 = 6.8953e-04
Validation auc = 0.740376
Epoch 225
Validation auc = 0.742254
Epoch 226
Validation auc = 0.747418
Epoch 227
Validation auc = 0.738498
Epoch 228
Validation auc = 0.731455
Epoch 229
Loss = 1.1133e-01, PNorm = 23.0898, GNorm = 2.9895, lr_0 = 6.8364e-04
Validation auc = 0.741784
Epoch 230
Validation auc = 0.753991
Epoch 231
Validation auc = 0.759624
Epoch 232
Validation auc = 0.765258
Epoch 233
Validation auc = 0.755399
Epoch 234
Loss = 8.2713e-02, PNorm = 23.1037, GNorm = 2.5659, lr_0 = 6.7779e-04
Validation auc = 0.750235
Epoch 235
Validation auc = 0.756808
Epoch 236
Validation auc = 0.760563
Epoch 237
Validation auc = 0.759155
Epoch 238
Validation auc = 0.754460
Epoch 239
Loss = 1.2781e-01, PNorm = 23.1166, GNorm = 4.5361, lr_0 = 6.7200e-04
Validation auc = 0.747418
Epoch 240
Validation auc = 0.735211
Epoch 241
Validation auc = 0.730986
Epoch 242
Validation auc = 0.728169
Epoch 243
Validation auc = 0.725352
Epoch 244
Loss = 1.3947e-01, PNorm = 23.1315, GNorm = 2.6210, lr_0 = 6.6625e-04
Validation auc = 0.726761
Epoch 245
Validation auc = 0.729108
Epoch 246
Validation auc = 0.726291
Epoch 247
Validation auc = 0.727700
Epoch 248
Validation auc = 0.732864
Epoch 249
Loss = 9.3157e-02, PNorm = 23.1443, GNorm = 2.7032, lr_0 = 6.6056e-04
Validation auc = 0.728638
Epoch 250
Validation auc = 0.735211
Epoch 251
Validation auc = 0.738028
Epoch 252
Validation auc = 0.743662
Epoch 253
Validation auc = 0.747418
Epoch 254
Loss = 1.3337e-01, PNorm = 23.1605, GNorm = 7.4732, lr_0 = 6.5491e-04
Validation auc = 0.745070
Epoch 255
Validation auc = 0.744131
Epoch 256
Validation auc = 0.748357
Epoch 257
Validation auc = 0.744601
Epoch 258
Validation auc = 0.742254
Epoch 259
Loss = 1.2383e-01, PNorm = 23.1785, GNorm = 4.0322, lr_0 = 6.4931e-04
Validation auc = 0.741784
Epoch 260
Validation auc = 0.742254
Epoch 261
Validation auc = 0.737089
Epoch 262
Validation auc = 0.742723
Epoch 263
Validation auc = 0.741784
Epoch 264
Loss = 1.3385e-01, PNorm = 23.1946, GNorm = 5.5542, lr_0 = 6.4376e-04
Validation auc = 0.742723
Epoch 265
Validation auc = 0.751174
Epoch 266
Validation auc = 0.746948
Epoch 267
Validation auc = 0.740845
Epoch 268
Validation auc = 0.737089
Epoch 269
Loss = 1.9426e-01, PNorm = 23.2115, GNorm = 7.2211, lr_0 = 6.3826e-04
Validation auc = 0.734742
Epoch 270
Validation auc = 0.735211
Epoch 271
Validation auc = 0.739906
Epoch 272
Validation auc = 0.739437
Epoch 273
Validation auc = 0.741315
Epoch 274
Loss = 1.4919e-01, PNorm = 23.2257, GNorm = 4.6305, lr_0 = 6.3280e-04
Validation auc = 0.742723
Epoch 275
Validation auc = 0.734272
Epoch 276
Validation auc = 0.726761
Epoch 277
Validation auc = 0.723005
Epoch 278
Validation auc = 0.721127
Epoch 279
Loss = 1.1015e-01, PNorm = 23.2396, GNorm = 3.7362, lr_0 = 6.2739e-04
Validation auc = 0.708920
Epoch 280
Validation auc = 0.720657
Epoch 281
Validation auc = 0.736150
Epoch 282
Validation auc = 0.760094
Epoch 283
Validation auc = 0.762911
Epoch 284
Loss = 2.3625e-01, PNorm = 23.2561, GNorm = 6.4509, lr_0 = 6.2203e-04
Validation auc = 0.762441
Epoch 285
Validation auc = 0.762911
Epoch 286
Validation auc = 0.751174
Epoch 287
Validation auc = 0.738028
Epoch 288
Validation auc = 0.727700
Epoch 289
Loss = 2.2274e-01, PNorm = 23.2705, GNorm = 8.0432, lr_0 = 6.1671e-04
Validation auc = 0.730516
Epoch 290
Validation auc = 0.736150
Epoch 291
Validation auc = 0.743192
Epoch 292
Validation auc = 0.744131
Epoch 293
Validation auc = 0.751174
Epoch 294
Loss = 1.1474e-01, PNorm = 23.2843, GNorm = 3.3081, lr_0 = 6.1144e-04
Validation auc = 0.754460
Epoch 295
Validation auc = 0.751643
Epoch 296
Validation auc = 0.750704
Epoch 297
Validation auc = 0.740845
Epoch 298
Validation auc = 0.735681
Epoch 299
Loss = 8.0050e-02, PNorm = 23.2988, GNorm = 2.2222, lr_0 = 6.0621e-04
Validation auc = 0.737559
Model 0 best validation auc = 0.815023 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.865744
Ensemble test auc = 0.865744
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.645540
Epoch 1
Validation auc = 0.608920
Epoch 2
Validation auc = 0.681221
Epoch 3
Validation auc = 0.765258
Epoch 4
Loss = 8.3708e-01, PNorm = 22.1179, GNorm = 12.9749, lr_0 = 6.5000e-04
Validation auc = 0.790141
Epoch 5
Validation auc = 0.765728
Epoch 6
Validation auc = 0.844131
Epoch 7
Validation auc = 0.815023
Epoch 8
Validation auc = 0.803286
Epoch 9
Loss = 1.2303e+00, PNorm = 22.1473, GNorm = 35.4238, lr_0 = 9.9743e-04
Validation auc = 0.801878
Epoch 10
Validation auc = 0.806573
Epoch 11
Validation auc = 0.809859
Epoch 12
Validation auc = 0.770423
Epoch 13
Validation auc = 0.786385
Epoch 14
Loss = 1.3341e+00, PNorm = 22.1837, GNorm = 15.5296, lr_0 = 9.8890e-04
Validation auc = 0.765258
Epoch 15
Validation auc = 0.763380
Epoch 16
Validation auc = 0.725352
Epoch 17
Validation auc = 0.752347
Epoch 18
Validation auc = 0.743192
Epoch 19
Loss = 8.6993e-01, PNorm = 22.2181, GNorm = 49.8137, lr_0 = 9.8045e-04
Validation auc = 0.724883
Epoch 20
Validation auc = 0.730516
Epoch 21
Validation auc = 0.769953
Epoch 22
Validation auc = 0.765023
Epoch 23
Validation auc = 0.781221
Epoch 24
Loss = 1.3096e+00, PNorm = 22.2526, GNorm = 27.1960, lr_0 = 9.7207e-04
Validation auc = 0.785446
Epoch 25
Validation auc = 0.761972
Epoch 26
Validation auc = 0.710798
Epoch 27
Validation auc = 0.706573
Epoch 28
Validation auc = 0.723239
Epoch 29
Loss = 1.2624e+00, PNorm = 22.2841, GNorm = 33.2077, lr_0 = 9.6376e-04
Validation auc = 0.759624
Epoch 30
Validation auc = 0.788732
Epoch 31
Validation auc = 0.740141
Epoch 32
Validation auc = 0.790610
Epoch 33
Validation auc = 0.758216
Epoch 34
Loss = 6.8920e-01, PNorm = 22.3157, GNorm = 20.6357, lr_0 = 9.5552e-04
Validation auc = 0.760563
Epoch 35
Validation auc = 0.755869
Epoch 36
Validation auc = 0.767606
Epoch 37
Validation auc = 0.784507
Epoch 38
Validation auc = 0.777934
Epoch 39
Loss = 6.8760e-01, PNorm = 22.3436, GNorm = 11.6101, lr_0 = 9.4735e-04
Validation auc = 0.771831
Epoch 40
Validation auc = 0.744131
Epoch 41
Validation auc = 0.730516
Epoch 42
Validation auc = 0.711268
Epoch 43
Validation auc = 0.706573
Epoch 44
Loss = 4.5689e-01, PNorm = 22.3677, GNorm = 8.0200, lr_0 = 9.3925e-04
Validation auc = 0.700469
Epoch 45
Validation auc = 0.730986
Epoch 46
Validation auc = 0.748826
Epoch 47
Validation auc = 0.745070
Epoch 48
Validation auc = 0.738967
Epoch 49
Loss = 4.2131e-01, PNorm = 22.3938, GNorm = 7.2819, lr_0 = 9.3122e-04
Validation auc = 0.740376
Epoch 50
Validation auc = 0.730986
Epoch 51
Validation auc = 0.729577
Epoch 52
Validation auc = 0.736150
Epoch 53
Validation auc = 0.739437
Epoch 54
Loss = 6.8781e-01, PNorm = 22.4159, GNorm = 20.4166, lr_0 = 9.2326e-04
Validation auc = 0.757746
Epoch 55
Validation auc = 0.741315
Epoch 56
Validation auc = 0.725822
Epoch 57
Validation auc = 0.715493
Epoch 58
Validation auc = 0.716432
Epoch 59
Loss = 5.5212e-01, PNorm = 22.4383, GNorm = 13.0099, lr_0 = 9.1537e-04
Validation auc = 0.711737
Epoch 60
Validation auc = 0.716432
Epoch 61
Validation auc = 0.739437
Epoch 62
Validation auc = 0.754930
Epoch 63
Validation auc = 0.751643
Epoch 64
Loss = 2.8844e-01, PNorm = 22.4617, GNorm = 14.2168, lr_0 = 9.0754e-04
Validation auc = 0.702817
Epoch 65
Validation auc = 0.735681
Epoch 66
Validation auc = 0.736620
Epoch 67
Validation auc = 0.731455
Epoch 68
Validation auc = 0.697183
Epoch 69
Loss = 8.1638e-01, PNorm = 22.4855, GNorm = 29.0004, lr_0 = 8.9978e-04
Validation auc = 0.701878
Epoch 70
Validation auc = 0.721127
Epoch 71
Validation auc = 0.701408
Epoch 72
Validation auc = 0.698592
Epoch 73
Validation auc = 0.732864
Epoch 74
Loss = 3.4764e-01, PNorm = 22.5103, GNorm = 10.1239, lr_0 = 8.9209e-04
Validation auc = 0.752582
Epoch 75
Validation auc = 0.754460
Epoch 76
Validation auc = 0.738967
Epoch 77
Validation auc = 0.730986
Epoch 78
Validation auc = 0.716432
Epoch 79
Loss = 3.4143e-01, PNorm = 22.5319, GNorm = 7.5871, lr_0 = 8.8447e-04
Validation auc = 0.708451
Epoch 80
Validation auc = 0.699531
Epoch 81
Validation auc = 0.696244
Epoch 82
Validation auc = 0.712676
Epoch 83
Validation auc = 0.714554
Epoch 84
Loss = 3.5998e-01, PNorm = 22.5531, GNorm = 14.0325, lr_0 = 8.7691e-04
Validation auc = 0.710798
Epoch 85
Validation auc = 0.704695
Epoch 86
Validation auc = 0.728169
Epoch 87
Validation auc = 0.736150
Epoch 88
Validation auc = 0.754460
Epoch 89
Loss = 3.3641e-01, PNorm = 22.5769, GNorm = 7.6716, lr_0 = 8.6941e-04
Validation auc = 0.746479
Epoch 90
Validation auc = 0.744131
Epoch 91
Validation auc = 0.739437
Epoch 92
Validation auc = 0.732394
Epoch 93
Validation auc = 0.716432
Epoch 94
Loss = 2.3959e-01, PNorm = 22.5990, GNorm = 9.5553, lr_0 = 8.6198e-04
Validation auc = 0.694836
Epoch 95
Validation auc = 0.703756
Epoch 96
Validation auc = 0.709859
Epoch 97
Validation auc = 0.710329
Epoch 98
Validation auc = 0.702817
Epoch 99
Loss = 1.5839e-01, PNorm = 22.6179, GNorm = 6.6711, lr_0 = 8.5461e-04
Validation auc = 0.717840
Epoch 100
Validation auc = 0.720188
Epoch 101
Validation auc = 0.721596
Epoch 102
Validation auc = 0.726761
Epoch 103
Validation auc = 0.736150
Epoch 104
Loss = 2.2481e-01, PNorm = 22.6343, GNorm = 10.7454, lr_0 = 8.4730e-04
Validation auc = 0.734742
Epoch 105
Validation auc = 0.723474
Epoch 106
Validation auc = 0.715023
Epoch 107
Validation auc = 0.696714
Epoch 108
Validation auc = 0.692958
Epoch 109
Loss = 3.0472e-01, PNorm = 22.6531, GNorm = 7.3038, lr_0 = 8.4006e-04
Validation auc = 0.700469
Epoch 110
Validation auc = 0.730516
Epoch 111
Validation auc = 0.728638
Epoch 112
Validation auc = 0.718779
Epoch 113
Validation auc = 0.713146
Epoch 114
Loss = 3.5285e-01, PNorm = 22.6722, GNorm = 4.8571, lr_0 = 8.3288e-04
Validation auc = 0.729577
Epoch 115
Validation auc = 0.737559
Epoch 116
Validation auc = 0.734272
Epoch 117
Validation auc = 0.721127
Epoch 118
Validation auc = 0.711268
Epoch 119
Loss = 2.7714e-01, PNorm = 22.6921, GNorm = 20.9348, lr_0 = 8.2576e-04
Validation auc = 0.710329
Epoch 120
Validation auc = 0.720657
Epoch 121
Validation auc = 0.745070
Epoch 122
Validation auc = 0.753521
Epoch 123
Validation auc = 0.757746
Epoch 124
Loss = 2.9734e-01, PNorm = 22.7142, GNorm = 5.6938, lr_0 = 8.1870e-04
Validation auc = 0.751174
Epoch 125
Validation auc = 0.738498
Epoch 126
Validation auc = 0.720188
Epoch 127
Validation auc = 0.708920
Epoch 128
Validation auc = 0.701408
Epoch 129
Loss = 3.5069e-01, PNorm = 22.7326, GNorm = 9.5847, lr_0 = 8.1170e-04
Validation auc = 0.713146
Epoch 130
Validation auc = 0.713146
Epoch 131
Validation auc = 0.721596
Epoch 132
Validation auc = 0.722066
Epoch 133
Validation auc = 0.715023
Epoch 134
Loss = 2.0311e-01, PNorm = 22.7494, GNorm = 3.0332, lr_0 = 8.0476e-04
Validation auc = 0.696714
Epoch 135
Validation auc = 0.691080
Epoch 136
Validation auc = 0.691549
Epoch 137
Validation auc = 0.698122
Epoch 138
Validation auc = 0.703756
Epoch 139
Loss = 2.3873e-01, PNorm = 22.7690, GNorm = 5.8223, lr_0 = 7.9788e-04
Validation auc = 0.717371
Epoch 140
Validation auc = 0.730516
Epoch 141
Validation auc = 0.732394
Epoch 142
Validation auc = 0.732394
Epoch 143
Validation auc = 0.724413
Epoch 144
Loss = 2.1224e-01, PNorm = 22.7893, GNorm = 13.0796, lr_0 = 7.9106e-04
Validation auc = 0.713146
Epoch 145
Validation auc = 0.715493
Epoch 146
Validation auc = 0.722535
Epoch 147
Validation auc = 0.723474
Epoch 148
Validation auc = 0.727230
Epoch 149
Loss = 1.4776e-01, PNorm = 22.8067, GNorm = 5.3590, lr_0 = 7.8430e-04
Validation auc = 0.723944
Epoch 150
Validation auc = 0.714085
Epoch 151
Validation auc = 0.693897
Epoch 152
Validation auc = 0.680751
Epoch 153
Validation auc = 0.678873
Epoch 154
Loss = 3.0173e-01, PNorm = 22.8236, GNorm = 9.8171, lr_0 = 7.7759e-04
Validation auc = 0.684507
Epoch 155
Validation auc = 0.693897
Epoch 156
Validation auc = 0.702347
Epoch 157
Validation auc = 0.707981
Epoch 158
Validation auc = 0.710798
Epoch 159
Loss = 2.8051e-01, PNorm = 22.8424, GNorm = 7.4802, lr_0 = 7.7095e-04
Validation auc = 0.713146
Epoch 160
Validation auc = 0.714085
Epoch 161
Validation auc = 0.715023
Epoch 162
Validation auc = 0.715493
Epoch 163
Validation auc = 0.715023
Epoch 164
Loss = 2.9472e-01, PNorm = 22.8622, GNorm = 7.4823, lr_0 = 7.6436e-04
Validation auc = 0.713615
Epoch 165
Validation auc = 0.704695
Epoch 166
Validation auc = 0.689671
Epoch 167
Validation auc = 0.688263
Epoch 168
Validation auc = 0.694366
Epoch 169
Loss = 2.5849e-01, PNorm = 22.8818, GNorm = 12.0664, lr_0 = 7.5782e-04
Validation auc = 0.707512
Epoch 170
Validation auc = 0.704225
Epoch 171
Validation auc = 0.708451
Epoch 172
Validation auc = 0.724883
Epoch 173
Validation auc = 0.730986
Epoch 174
Loss = 3.5995e-01, PNorm = 22.9031, GNorm = 11.0938, lr_0 = 7.5134e-04
Validation auc = 0.733803
Epoch 175
Validation auc = 0.739437
Epoch 176
Validation auc = 0.738498
Epoch 177
Validation auc = 0.743662
Epoch 178
Validation auc = 0.737559
Epoch 179
Loss = 8.4403e-02, PNorm = 22.9223, GNorm = 6.2900, lr_0 = 7.4492e-04
Validation auc = 0.715962
Epoch 180
Validation auc = 0.701408
Epoch 181
Validation auc = 0.701878
Epoch 182
Validation auc = 0.703756
Epoch 183
Validation auc = 0.717371
Epoch 184
Loss = 1.1411e-01, PNorm = 22.9383, GNorm = 3.1426, lr_0 = 7.3855e-04
Validation auc = 0.723474
Epoch 185
Validation auc = 0.727230
Epoch 186
Validation auc = 0.734272
Epoch 187
Validation auc = 0.712207
Epoch 188
Validation auc = 0.703286
Epoch 189
Loss = 1.1723e-01, PNorm = 22.9555, GNorm = 6.4132, lr_0 = 7.3224e-04
Validation auc = 0.696244
Epoch 190
Validation auc = 0.691080
Epoch 191
Validation auc = 0.693897
Epoch 192
Validation auc = 0.694836
Epoch 193
Validation auc = 0.711268
Epoch 194
Loss = 1.5498e-01, PNorm = 22.9711, GNorm = 4.1284, lr_0 = 7.2598e-04
Validation auc = 0.721127
Epoch 195
Validation auc = 0.733333
Epoch 196
Validation auc = 0.725352
Epoch 197
Validation auc = 0.724413
Epoch 198
Validation auc = 0.698592
Epoch 199
Loss = 1.4832e-01, PNorm = 22.9873, GNorm = 4.9811, lr_0 = 7.1977e-04
Validation auc = 0.691080
Epoch 200
Validation auc = 0.695305
Epoch 201
Validation auc = 0.704695
Epoch 202
Validation auc = 0.706103
Epoch 203
Validation auc = 0.693427
Epoch 204
Loss = 1.2188e-01, PNorm = 23.0038, GNorm = 3.0986, lr_0 = 7.1362e-04
Validation auc = 0.693897
Epoch 205
Validation auc = 0.691080
Epoch 206
Validation auc = 0.683099
Epoch 207
Validation auc = 0.674648
Epoch 208
Validation auc = 0.684507
Epoch 209
Loss = 1.2081e-01, PNorm = 23.0256, GNorm = 2.8716, lr_0 = 7.0752e-04
Validation auc = 0.713146
Epoch 210
Validation auc = 0.728169
Epoch 211
Validation auc = 0.733803
Epoch 212
Validation auc = 0.709390
Epoch 213
Validation auc = 0.687324
Epoch 214
Loss = 3.5377e-01, PNorm = 23.0501, GNorm = 6.2560, lr_0 = 7.0147e-04
Validation auc = 0.678404
Epoch 215
Validation auc = 0.684038
Epoch 216
Validation auc = 0.682629
Epoch 217
Validation auc = 0.694836
Epoch 218
Validation auc = 0.690141
Epoch 219
Loss = 1.3636e-01, PNorm = 23.0754, GNorm = 3.3718, lr_0 = 6.9548e-04
Validation auc = 0.691549
Epoch 220
Validation auc = 0.683099
Epoch 221
Validation auc = 0.678873
Epoch 222
Validation auc = 0.678873
Epoch 223
Validation auc = 0.686385
Epoch 224
Loss = 1.5552e-01, PNorm = 23.0934, GNorm = 6.7640, lr_0 = 6.8953e-04
Validation auc = 0.689671
Epoch 225
Validation auc = 0.690610
Epoch 226
Validation auc = 0.690141
Epoch 227
Validation auc = 0.689202
Epoch 228
Validation auc = 0.704695
Epoch 229
Loss = 2.4187e-01, PNorm = 23.1101, GNorm = 13.5874, lr_0 = 6.8364e-04
Validation auc = 0.714554
Epoch 230
Validation auc = 0.710798
Epoch 231
Validation auc = 0.702347
Epoch 232
Validation auc = 0.681221
Epoch 233
Validation auc = 0.679812
Epoch 234
Loss = 1.0926e-01, PNorm = 23.1263, GNorm = 4.4429, lr_0 = 6.7779e-04
Validation auc = 0.680282
Epoch 235
Validation auc = 0.685915
Epoch 236
Validation auc = 0.695775
Epoch 237
Validation auc = 0.707512
Epoch 238
Validation auc = 0.710798
Epoch 239
Loss = 6.9138e-02, PNorm = 23.1405, GNorm = 2.8625, lr_0 = 6.7200e-04
Validation auc = 0.707981
Epoch 240
Validation auc = 0.687324
Epoch 241
Validation auc = 0.680282
Epoch 242
Validation auc = 0.685915
Epoch 243
Validation auc = 0.683568
Epoch 244
Loss = 1.6038e-01, PNorm = 23.1562, GNorm = 3.0662, lr_0 = 6.6625e-04
Validation auc = 0.685915
Epoch 245
Validation auc = 0.699531
Epoch 246
Validation auc = 0.719718
Epoch 247
Validation auc = 0.725822
Epoch 248
Validation auc = 0.726761
Epoch 249
Loss = 8.9847e-02, PNorm = 23.1688, GNorm = 4.2192, lr_0 = 6.6056e-04
Validation auc = 0.726761
Epoch 250
Validation auc = 0.720657
Epoch 251
Validation auc = 0.699061
Epoch 252
Validation auc = 0.688263
Epoch 253
Validation auc = 0.691549
Epoch 254
Loss = 2.2070e-01, PNorm = 23.1823, GNorm = 6.1098, lr_0 = 6.5491e-04
Validation auc = 0.695775
Epoch 255
Validation auc = 0.698122
Epoch 256
Validation auc = 0.712207
Epoch 257
Validation auc = 0.728169
Epoch 258
Validation auc = 0.727230
Epoch 259
Loss = 8.9439e-02, PNorm = 23.1973, GNorm = 3.6775, lr_0 = 6.4931e-04
Validation auc = 0.723474
Epoch 260
Validation auc = 0.720188
Epoch 261
Validation auc = 0.715023
Epoch 262
Validation auc = 0.709859
Epoch 263
Validation auc = 0.708920
Epoch 264
Loss = 9.7313e-02, PNorm = 23.2111, GNorm = 1.6845, lr_0 = 6.4376e-04
Validation auc = 0.719718
Epoch 265
Validation auc = 0.727230
Epoch 266
Validation auc = 0.720188
Epoch 267
Validation auc = 0.720657
Epoch 268
Validation auc = 0.717371
Epoch 269
Loss = 1.4230e-01, PNorm = 23.2223, GNorm = 3.1344, lr_0 = 6.3826e-04
Validation auc = 0.705634
Epoch 270
Validation auc = 0.699531
Epoch 271
Validation auc = 0.701878
Epoch 272
Validation auc = 0.711268
Epoch 273
Validation auc = 0.707512
Epoch 274
Loss = 1.0862e-01, PNorm = 23.2342, GNorm = 4.4263, lr_0 = 6.3280e-04
Validation auc = 0.708451
Epoch 275
Validation auc = 0.718310
Epoch 276
Validation auc = 0.718310
Epoch 277
Validation auc = 0.721596
Epoch 278
Validation auc = 0.717840
Epoch 279
Loss = 1.5720e-01, PNorm = 23.2475, GNorm = 6.1263, lr_0 = 6.2739e-04
Validation auc = 0.715023
Epoch 280
Validation auc = 0.710798
Epoch 281
Validation auc = 0.700000
Epoch 282
Validation auc = 0.696244
Epoch 283
Validation auc = 0.687793
Epoch 284
Loss = 1.5698e-01, PNorm = 23.2644, GNorm = 4.5191, lr_0 = 6.2203e-04
Validation auc = 0.688263
Epoch 285
Validation auc = 0.700939
Epoch 286
Validation auc = 0.706573
Epoch 287
Validation auc = 0.707512
Epoch 288
Validation auc = 0.706573
Epoch 289
Loss = 1.1064e-01, PNorm = 23.2802, GNorm = 3.7752, lr_0 = 6.1671e-04
Validation auc = 0.707042
Epoch 290
Validation auc = 0.709390
Epoch 291
Validation auc = 0.707981
Epoch 292
Validation auc = 0.699531
Epoch 293
Validation auc = 0.692019
Epoch 294
Loss = 8.1347e-02, PNorm = 23.2926, GNorm = 1.7529, lr_0 = 6.1144e-04
Validation auc = 0.691549
Epoch 295
Validation auc = 0.688732
Epoch 296
Validation auc = 0.692488
Epoch 297
Validation auc = 0.691549
Epoch 298
Validation auc = 0.699531
Epoch 299
Loss = 1.3623e-01, PNorm = 23.3032, GNorm = 8.4817, lr_0 = 6.0621e-04
Validation auc = 0.706103
Model 0 best validation auc = 0.844131 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.697772
Ensemble test auc = 0.697772
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.638967
Epoch 1
Validation auc = 0.677465
Epoch 2
Validation auc = 0.719484
Epoch 3
Validation auc = 0.757746
Epoch 4
Loss = 1.1061e+00, PNorm = 22.1176, GNorm = 23.4136, lr_0 = 6.5000e-04
Validation auc = 0.775117
Epoch 5
Validation auc = 0.781221
Epoch 6
Validation auc = 0.783099
Epoch 7
Validation auc = 0.783568
Epoch 8
Validation auc = 0.795775
Epoch 9
Loss = 9.1990e-01, PNorm = 22.1431, GNorm = 57.7986, lr_0 = 9.9743e-04
Validation auc = 0.784507
Epoch 10
Validation auc = 0.778404
Epoch 11
Validation auc = 0.790610
Epoch 12
Validation auc = 0.788263
Epoch 13
Validation auc = 0.809390
Epoch 14
Loss = 9.6799e-01, PNorm = 22.1786, GNorm = 28.8164, lr_0 = 9.8890e-04
Validation auc = 0.800939
Epoch 15
Validation auc = 0.804695
Epoch 16
Validation auc = 0.780282
Epoch 17
Validation auc = 0.776056
Epoch 18
Validation auc = 0.757746
Epoch 19
Loss = 1.2174e+00, PNorm = 22.2114, GNorm = 16.9122, lr_0 = 9.8045e-04
Validation auc = 0.723474
Epoch 20
Validation auc = 0.641784
Epoch 21
Validation auc = 0.758685
Epoch 22
Validation auc = 0.774648
Epoch 23
Validation auc = 0.760094
Epoch 24
Loss = 1.1507e+00, PNorm = 22.2453, GNorm = 24.2294, lr_0 = 9.7207e-04
Validation auc = 0.761033
Epoch 25
Validation auc = 0.761972
Epoch 26
Validation auc = 0.757277
Epoch 27
Validation auc = 0.714554
Epoch 28
Validation auc = 0.719249
Epoch 29
Loss = 1.0657e+00, PNorm = 22.2772, GNorm = 32.1023, lr_0 = 9.6376e-04
Validation auc = 0.719249
Epoch 30
Validation auc = 0.706103
Epoch 31
Validation auc = 0.745070
Epoch 32
Validation auc = 0.749296
Epoch 33
Validation auc = 0.774648
Epoch 34
Loss = 6.6442e-01, PNorm = 22.3065, GNorm = 16.2139, lr_0 = 9.5552e-04
Validation auc = 0.767136
Epoch 35
Validation auc = 0.756338
Epoch 36
Validation auc = 0.734272
Epoch 37
Validation auc = 0.722535
Epoch 38
Validation auc = 0.725352
Epoch 39
Loss = 5.1159e-01, PNorm = 22.3299, GNorm = 21.5346, lr_0 = 9.4735e-04
Validation auc = 0.738028
Epoch 40
Validation auc = 0.752113
Epoch 41
Validation auc = 0.775117
Epoch 42
Validation auc = 0.772300
Epoch 43
Validation auc = 0.756808
Epoch 44
Loss = 3.6887e-01, PNorm = 22.3511, GNorm = 11.9826, lr_0 = 9.3925e-04
Validation auc = 0.742723
Epoch 45
Validation auc = 0.735681
Epoch 46
Validation auc = 0.732394
Epoch 47
Validation auc = 0.722066
Epoch 48
Validation auc = 0.742254
Epoch 49
Loss = 4.5080e-01, PNorm = 22.3742, GNorm = 19.0456, lr_0 = 9.3122e-04
Validation auc = 0.739437
Epoch 50
Validation auc = 0.723005
Epoch 51
Validation auc = 0.724413
Epoch 52
Validation auc = 0.711268
Epoch 53
Validation auc = 0.715962
Epoch 54
Loss = 4.0086e-01, PNorm = 22.3985, GNorm = 12.4585, lr_0 = 9.2326e-04
Validation auc = 0.707512
Epoch 55
Validation auc = 0.673239
Epoch 56
Validation auc = 0.707512
Epoch 57
Validation auc = 0.716432
Epoch 58
Validation auc = 0.709390
Epoch 59
Loss = 6.1931e-01, PNorm = 22.4226, GNorm = 12.6301, lr_0 = 9.1537e-04
Validation auc = 0.691080
Epoch 60
Validation auc = 0.669953
Epoch 61
Validation auc = 0.676056
Epoch 62
Validation auc = 0.692019
Epoch 63
Validation auc = 0.715962
Epoch 64
Loss = 5.3154e-01, PNorm = 22.4456, GNorm = 9.1875, lr_0 = 9.0754e-04
Validation auc = 0.690141
Epoch 65
Validation auc = 0.727700
Epoch 66
Validation auc = 0.751174
Epoch 67
Validation auc = 0.755869
Epoch 68
Validation auc = 0.755869
Epoch 69
Loss = 2.3416e-01, PNorm = 22.4703, GNorm = 5.8633, lr_0 = 8.9978e-04
Validation auc = 0.735681
Epoch 70
Validation auc = 0.727700
Epoch 71
Validation auc = 0.723944
Epoch 72
Validation auc = 0.737089
Epoch 73
Validation auc = 0.744601
Epoch 74
Loss = 3.5165e-01, PNorm = 22.4929, GNorm = 4.1374, lr_0 = 8.9209e-04
Validation auc = 0.736620
Epoch 75
Validation auc = 0.739437
Epoch 76
Validation auc = 0.728169
Epoch 77
Validation auc = 0.710798
Epoch 78
Validation auc = 0.702347
Epoch 79
Loss = 3.2449e-01, PNorm = 22.5154, GNorm = 9.5620, lr_0 = 8.8447e-04
Validation auc = 0.699531
Epoch 80
Validation auc = 0.719249
Epoch 81
Validation auc = 0.740376
Epoch 82
Validation auc = 0.708920
Epoch 83
Validation auc = 0.696714
Epoch 84
Loss = 4.6932e-01, PNorm = 22.5402, GNorm = 15.7543, lr_0 = 8.7691e-04
Validation auc = 0.705164
Epoch 85
Validation auc = 0.743662
Epoch 86
Validation auc = 0.761972
Epoch 87
Validation auc = 0.762911
Epoch 88
Validation auc = 0.747887
Epoch 89
Loss = 4.0806e-01, PNorm = 22.5670, GNorm = 9.4775, lr_0 = 8.6941e-04
Validation auc = 0.714554
Epoch 90
Validation auc = 0.705164
Epoch 91
Validation auc = 0.705634
Epoch 92
Validation auc = 0.739437
Epoch 93
Validation auc = 0.746479
Epoch 94
Loss = 2.6854e-01, PNorm = 22.5917, GNorm = 4.2522, lr_0 = 8.6198e-04
Validation auc = 0.745540
Epoch 95
Validation auc = 0.739906
Epoch 96
Validation auc = 0.731455
Epoch 97
Validation auc = 0.713146
Epoch 98
Validation auc = 0.689202
Epoch 99
Loss = 2.2948e-01, PNorm = 22.6147, GNorm = 11.6675, lr_0 = 8.5461e-04
Validation auc = 0.685446
Epoch 100
Validation auc = 0.693427
Epoch 101
Validation auc = 0.694836
Epoch 102
Validation auc = 0.707981
Epoch 103
Validation auc = 0.720188
Epoch 104
Loss = 2.4772e-01, PNorm = 22.6391, GNorm = 5.3863, lr_0 = 8.4730e-04
Validation auc = 0.728638
Epoch 105
Validation auc = 0.730986
Epoch 106
Validation auc = 0.715493
Epoch 107
Validation auc = 0.697653
Epoch 108
Validation auc = 0.696244
Epoch 109
Loss = 2.5544e-01, PNorm = 22.6633, GNorm = 10.2902, lr_0 = 8.4006e-04
Validation auc = 0.706573
Epoch 110
Validation auc = 0.724413
Epoch 111
Validation auc = 0.734272
Epoch 112
Validation auc = 0.749296
Epoch 113
Validation auc = 0.756338
Epoch 114
Loss = 2.7321e-01, PNorm = 22.6858, GNorm = 6.2570, lr_0 = 8.3288e-04
Validation auc = 0.751174
Epoch 115
Validation auc = 0.743662
Epoch 116
Validation auc = 0.727230
Epoch 117
Validation auc = 0.721596
Epoch 118
Validation auc = 0.716901
Epoch 119
Loss = 3.7214e-01, PNorm = 22.7071, GNorm = 12.2167, lr_0 = 8.2576e-04
Validation auc = 0.718779
Epoch 120
Validation auc = 0.706103
Epoch 121
Validation auc = 0.703286
Epoch 122
Validation auc = 0.708451
Epoch 123
Validation auc = 0.708451
Epoch 124
Loss = 2.9104e-01, PNorm = 22.7297, GNorm = 6.9331, lr_0 = 8.1870e-04
Validation auc = 0.698592
Epoch 125
Validation auc = 0.706573
Epoch 126
Validation auc = 0.714554
Epoch 127
Validation auc = 0.717371
Epoch 128
Validation auc = 0.728169
Epoch 129
Loss = 2.1199e-01, PNorm = 22.7540, GNorm = 11.3942, lr_0 = 8.1170e-04
Validation auc = 0.725352
Epoch 130
Validation auc = 0.730047
Epoch 131
Validation auc = 0.731925
Epoch 132
Validation auc = 0.721596
Epoch 133
Validation auc = 0.743662
Epoch 134
Loss = 3.6209e-01, PNorm = 22.7782, GNorm = 4.8398, lr_0 = 8.0476e-04
Validation auc = 0.763380
Epoch 135
Validation auc = 0.766197
Epoch 136
Validation auc = 0.742254
Epoch 137
Validation auc = 0.727230
Epoch 138
Validation auc = 0.719718
Epoch 139
Loss = 2.1932e-01, PNorm = 22.8060, GNorm = 6.9610, lr_0 = 7.9788e-04
Validation auc = 0.718779
Epoch 140
Validation auc = 0.725822
Epoch 141
Validation auc = 0.738967
Epoch 142
Validation auc = 0.751643
Epoch 143
Validation auc = 0.768545
Epoch 144
Loss = 1.8976e-01, PNorm = 22.8307, GNorm = 3.8481, lr_0 = 7.9106e-04
Validation auc = 0.779812
Epoch 145
Validation auc = 0.766667
Epoch 146
Validation auc = 0.760563
Epoch 147
Validation auc = 0.769953
Epoch 148
Validation auc = 0.752582
Epoch 149
Loss = 3.3245e-01, PNorm = 22.8536, GNorm = 8.0305, lr_0 = 7.8430e-04
Validation auc = 0.748357
Epoch 150
Validation auc = 0.735681
Epoch 151
Validation auc = 0.724883
Epoch 152
Validation auc = 0.706573
Epoch 153
Validation auc = 0.710329
Epoch 154
Loss = 2.1612e-01, PNorm = 22.8767, GNorm = 5.8876, lr_0 = 7.7759e-04
Validation auc = 0.719249
Epoch 155
Validation auc = 0.726291
Epoch 156
Validation auc = 0.735681
Epoch 157
Validation auc = 0.742254
Epoch 158
Validation auc = 0.738028
Epoch 159
Loss = 2.8983e-01, PNorm = 22.8987, GNorm = 6.9128, lr_0 = 7.7095e-04
Validation auc = 0.734272
Epoch 160
Validation auc = 0.733333
Epoch 161
Validation auc = 0.724883
Epoch 162
Validation auc = 0.719718
Epoch 163
Validation auc = 0.716901
Epoch 164
Loss = 1.5669e-01, PNorm = 22.9190, GNorm = 6.5804, lr_0 = 7.6436e-04
Validation auc = 0.728638
Epoch 165
Validation auc = 0.744131
Epoch 166
Validation auc = 0.736620
Epoch 167
Validation auc = 0.725352
Epoch 168
Validation auc = 0.716901
Epoch 169
Loss = 1.9397e-01, PNorm = 22.9384, GNorm = 4.9678, lr_0 = 7.5782e-04
Validation auc = 0.718310
Epoch 170
Validation auc = 0.707042
Epoch 171
Validation auc = 0.721596
Epoch 172
Validation auc = 0.730986
Epoch 173
Validation auc = 0.723944
Epoch 174
Loss = 2.4190e-01, PNorm = 22.9592, GNorm = 3.6356, lr_0 = 7.5134e-04
Validation auc = 0.725822
Epoch 175
Validation auc = 0.719718
Epoch 176
Validation auc = 0.718310
Epoch 177
Validation auc = 0.712207
Epoch 178
Validation auc = 0.712207
Epoch 179
Loss = 1.1803e-01, PNorm = 22.9807, GNorm = 1.7456, lr_0 = 7.4492e-04
Validation auc = 0.736620
Epoch 180
Validation auc = 0.753521
Epoch 181
Validation auc = 0.753991
Epoch 182
Validation auc = 0.752113
Epoch 183
Validation auc = 0.750704
Epoch 184
Loss = 2.5656e-01, PNorm = 23.0039, GNorm = 5.0793, lr_0 = 7.3855e-04
Validation auc = 0.748357
Epoch 185
Validation auc = 0.742254
Epoch 186
Validation auc = 0.740845
Epoch 187
Validation auc = 0.742254
Epoch 188
Validation auc = 0.734272
Epoch 189
Loss = 3.5587e-01, PNorm = 23.0254, GNorm = 11.0295, lr_0 = 7.3224e-04
Validation auc = 0.713615
Epoch 190
Validation auc = 0.683568
Epoch 191
Validation auc = 0.677465
Epoch 192
Validation auc = 0.676995
Epoch 193
Validation auc = 0.676995
Epoch 194
Loss = 3.3708e-01, PNorm = 23.0507, GNorm = 8.8008, lr_0 = 7.2598e-04
Validation auc = 0.699061
Epoch 195
Validation auc = 0.727700
Epoch 196
Validation auc = 0.743662
Epoch 197
Validation auc = 0.741315
Epoch 198
Validation auc = 0.727230
Epoch 199
Loss = 1.0290e-01, PNorm = 23.0752, GNorm = 2.3214, lr_0 = 7.1977e-04
Validation auc = 0.710329
Epoch 200
Validation auc = 0.699531
Epoch 201
Validation auc = 0.711737
Epoch 202
Validation auc = 0.721596
Epoch 203
Validation auc = 0.735681
Epoch 204
Loss = 8.8790e-02, PNorm = 23.0938, GNorm = 4.6795, lr_0 = 7.1362e-04
Validation auc = 0.740845
Epoch 205
Validation auc = 0.739437
Epoch 206
Validation auc = 0.728169
Epoch 207
Validation auc = 0.719249
Epoch 208
Validation auc = 0.721596
Epoch 209
Loss = 2.0251e-01, PNorm = 23.1096, GNorm = 2.2840, lr_0 = 7.0752e-04
Validation auc = 0.709390
Epoch 210
Validation auc = 0.700000
Epoch 211
Validation auc = 0.697653
Epoch 212
Validation auc = 0.693427
Epoch 213
Validation auc = 0.706103
Epoch 214
Loss = 1.1643e-01, PNorm = 23.1245, GNorm = 1.9867, lr_0 = 7.0147e-04
Validation auc = 0.726761
Epoch 215
Validation auc = 0.744601
Epoch 216
Validation auc = 0.748826
Epoch 217
Validation auc = 0.753521
Epoch 218
Validation auc = 0.755869
Epoch 219
Loss = 1.5635e-01, PNorm = 23.1402, GNorm = 4.5382, lr_0 = 6.9548e-04
Validation auc = 0.760563
Epoch 220
Validation auc = 0.754930
Epoch 221
Validation auc = 0.742254
Epoch 222
Validation auc = 0.723944
Epoch 223
Validation auc = 0.713615
Epoch 224
Loss = 1.2626e-01, PNorm = 23.1552, GNorm = 4.2009, lr_0 = 6.8953e-04
Validation auc = 0.717840
Epoch 225
Validation auc = 0.725822
Epoch 226
Validation auc = 0.726761
Epoch 227
Validation auc = 0.714085
Epoch 228
Validation auc = 0.718310
Epoch 229
Loss = 1.0931e-01, PNorm = 23.1680, GNorm = 1.6390, lr_0 = 6.8364e-04
Validation auc = 0.738967
Epoch 230
Validation auc = 0.735681
Epoch 231
Validation auc = 0.732394
Epoch 232
Validation auc = 0.734272
Epoch 233
Validation auc = 0.739906
Epoch 234
Loss = 1.0873e-01, PNorm = 23.1821, GNorm = 2.4776, lr_0 = 6.7779e-04
Validation auc = 0.744131
Epoch 235
Validation auc = 0.756338
Epoch 236
Validation auc = 0.757277
Epoch 237
Validation auc = 0.746009
Epoch 238
Validation auc = 0.738967
Epoch 239
Loss = 7.5078e-02, PNorm = 23.1948, GNorm = 5.4764, lr_0 = 6.7200e-04
Validation auc = 0.734272
Epoch 240
Validation auc = 0.729108
Epoch 241
Validation auc = 0.721127
Epoch 242
Validation auc = 0.722535
Epoch 243
Validation auc = 0.730047
Epoch 244
Loss = 1.4345e-01, PNorm = 23.2103, GNorm = 1.4706, lr_0 = 6.6625e-04
Validation auc = 0.737559
Epoch 245
Validation auc = 0.744601
Epoch 246
Validation auc = 0.744131
Epoch 247
Validation auc = 0.738498
Epoch 248
Validation auc = 0.738498
Epoch 249
Loss = 1.2454e-01, PNorm = 23.2257, GNorm = 2.5017, lr_0 = 6.6056e-04
Validation auc = 0.730047
Epoch 250
Validation auc = 0.720188
Epoch 251
Validation auc = 0.720657
Epoch 252
Validation auc = 0.727700
Epoch 253
Validation auc = 0.742254
Epoch 254
Loss = 1.6877e-01, PNorm = 23.2399, GNorm = 8.2527, lr_0 = 6.5491e-04
Validation auc = 0.751174
Epoch 255
Validation auc = 0.751643
Epoch 256
Validation auc = 0.747887
Epoch 257
Validation auc = 0.731455
Epoch 258
Validation auc = 0.716432
Epoch 259
Loss = 1.0053e-01, PNorm = 23.2581, GNorm = 3.5888, lr_0 = 6.4931e-04
Validation auc = 0.702817
Epoch 260
Validation auc = 0.698122
Epoch 261
Validation auc = 0.705164
Epoch 262
Validation auc = 0.710329
Epoch 263
Validation auc = 0.713146
Epoch 264
Loss = 9.1313e-02, PNorm = 23.2717, GNorm = 4.4194, lr_0 = 6.4376e-04
Validation auc = 0.719249
Epoch 265
Validation auc = 0.718779
Epoch 266
Validation auc = 0.715962
Epoch 267
Validation auc = 0.718310
Epoch 268
Validation auc = 0.721596
Epoch 269
Loss = 1.5381e-01, PNorm = 23.2857, GNorm = 5.1262, lr_0 = 6.3826e-04
Validation auc = 0.730986
Epoch 270
Validation auc = 0.734272
Epoch 271
Validation auc = 0.738028
Epoch 272
Validation auc = 0.735681
Epoch 273
Validation auc = 0.723944
Epoch 274
Loss = 9.4395e-02, PNorm = 23.2986, GNorm = 3.6950, lr_0 = 6.3280e-04
Validation auc = 0.720188
Epoch 275
Validation auc = 0.720657
Epoch 276
Validation auc = 0.713146
Epoch 277
Validation auc = 0.715493
Epoch 278
Validation auc = 0.719718
Epoch 279
Loss = 1.8618e-01, PNorm = 23.3112, GNorm = 5.2235, lr_0 = 6.2739e-04
Validation auc = 0.730516
Epoch 280
Validation auc = 0.715493
Epoch 281
Validation auc = 0.721127
Epoch 282
Validation auc = 0.718310
Epoch 283
Validation auc = 0.713146
Epoch 284
Loss = 1.2726e-01, PNorm = 23.3254, GNorm = 4.9585, lr_0 = 6.2203e-04
Validation auc = 0.716432
Epoch 285
Validation auc = 0.720657
Epoch 286
Validation auc = 0.721596
Epoch 287
Validation auc = 0.722535
Epoch 288
Validation auc = 0.719718
Epoch 289
Loss = 1.4265e-01, PNorm = 23.3406, GNorm = 5.9241, lr_0 = 6.1671e-04
Validation auc = 0.719249
Epoch 290
Validation auc = 0.726761
Epoch 291
Validation auc = 0.730516
Epoch 292
Validation auc = 0.738967
Epoch 293
Validation auc = 0.735211
Epoch 294
Loss = 1.0432e-01, PNorm = 23.3574, GNorm = 2.4536, lr_0 = 6.1144e-04
Validation auc = 0.724883
Epoch 295
Validation auc = 0.719718
Epoch 296
Validation auc = 0.710798
Epoch 297
Validation auc = 0.710329
Epoch 298
Validation auc = 0.716901
Epoch 299
Loss = 1.0612e-01, PNorm = 23.3736, GNorm = 2.3029, lr_0 = 6.0621e-04
Validation auc = 0.722535
Model 0 best validation auc = 0.809390 on epoch 13
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.818784
Ensemble test auc = 0.818784
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.692958
Epoch 1
Validation auc = 0.676056
Epoch 2
Validation auc = 0.657042
Epoch 3
Validation auc = 0.732394
Epoch 4
Loss = 1.6650e+00, PNorm = 22.1181, GNorm = 13.9651, lr_0 = 6.5000e-04
Validation auc = 0.759624
Epoch 5
Validation auc = 0.761972
Epoch 6
Validation auc = 0.770892
Epoch 7
Validation auc = 0.808920
Epoch 8
Validation auc = 0.780047
Epoch 9
Loss = 9.8380e-01, PNorm = 22.1454, GNorm = 25.0663, lr_0 = 9.9743e-04
Validation auc = 0.812676
Epoch 10
Validation auc = 0.817840
Epoch 11
Validation auc = 0.803756
Epoch 12
Validation auc = 0.728638
Epoch 13
Validation auc = 0.803286
Epoch 14
Loss = 6.8752e-01, PNorm = 22.1794, GNorm = 10.2754, lr_0 = 9.8890e-04
Validation auc = 0.800939
Epoch 15
Validation auc = 0.781221
Epoch 16
Validation auc = 0.761502
Epoch 17
Validation auc = 0.783568
Epoch 18
Validation auc = 0.756338
Epoch 19
Loss = 1.2173e+00, PNorm = 22.2105, GNorm = 35.9457, lr_0 = 9.8045e-04
Validation auc = 0.780751
Epoch 20
Validation auc = 0.765728
Epoch 21
Validation auc = 0.765023
Epoch 22
Validation auc = 0.743662
Epoch 23
Validation auc = 0.745070
Epoch 24
Loss = 9.8145e-01, PNorm = 22.2397, GNorm = 32.1067, lr_0 = 9.7207e-04
Validation auc = 0.749296
Epoch 25
Validation auc = 0.789671
Epoch 26
Validation auc = 0.783099
Epoch 27
Validation auc = 0.772300
Epoch 28
Validation auc = 0.781221
Epoch 29
Loss = 1.2584e+00, PNorm = 22.2657, GNorm = 18.6520, lr_0 = 9.6376e-04
Validation auc = 0.758685
Epoch 30
Validation auc = 0.723944
Epoch 31
Validation auc = 0.716432
Epoch 32
Validation auc = 0.721127
Epoch 33
Validation auc = 0.704225
Epoch 34
Loss = 5.7215e-01, PNorm = 22.2896, GNorm = 13.5638, lr_0 = 9.5552e-04
Validation auc = 0.715493
Epoch 35
Validation auc = 0.757277
Epoch 36
Validation auc = 0.762441
Epoch 37
Validation auc = 0.778873
Epoch 38
Validation auc = 0.795305
Epoch 39
Loss = 5.5490e-01, PNorm = 22.3123, GNorm = 15.1700, lr_0 = 9.4735e-04
Validation auc = 0.791549
Epoch 40
Validation auc = 0.769014
Epoch 41
Validation auc = 0.740376
Epoch 42
Validation auc = 0.734272
Epoch 43
Validation auc = 0.732864
Epoch 44
Loss = 8.4833e-01, PNorm = 22.3344, GNorm = 8.0436, lr_0 = 9.3925e-04
Validation auc = 0.753521
Epoch 45
Validation auc = 0.764789
Epoch 46
Validation auc = 0.768075
Epoch 47
Validation auc = 0.745540
Epoch 48
Validation auc = 0.725352
Epoch 49
Loss = 4.5505e-01, PNorm = 22.3578, GNorm = 9.4314, lr_0 = 9.3122e-04
Validation auc = 0.701878
Epoch 50
Validation auc = 0.713615
Epoch 51
Validation auc = 0.709390
Epoch 52
Validation auc = 0.731925
Epoch 53
Validation auc = 0.742723
Epoch 54
Loss = 4.6972e-01, PNorm = 22.3797, GNorm = 23.6737, lr_0 = 9.2326e-04
Validation auc = 0.762441
Epoch 55
Validation auc = 0.743662
Epoch 56
Validation auc = 0.747887
Epoch 57
Validation auc = 0.739906
Epoch 58
Validation auc = 0.723944
Epoch 59
Loss = 4.6487e-01, PNorm = 22.4040, GNorm = 7.1767, lr_0 = 9.1537e-04
Validation auc = 0.760563
Epoch 60
Validation auc = 0.768545
Epoch 61
Validation auc = 0.770892
Epoch 62
Validation auc = 0.762911
Epoch 63
Validation auc = 0.762911
Epoch 64
Loss = 6.5622e-01, PNorm = 22.4273, GNorm = 15.5643, lr_0 = 9.0754e-04
Validation auc = 0.742254
Epoch 65
Validation auc = 0.715493
Epoch 66
Validation auc = 0.748826
Epoch 67
Validation auc = 0.750235
Epoch 68
Validation auc = 0.750235
Epoch 69
Loss = 4.5224e-01, PNorm = 22.4500, GNorm = 9.5242, lr_0 = 8.9978e-04
Validation auc = 0.746948
Epoch 70
Validation auc = 0.740376
Epoch 71
Validation auc = 0.728638
Epoch 72
Validation auc = 0.739437
Epoch 73
Validation auc = 0.731925
Epoch 74
Loss = 4.5447e-01, PNorm = 22.4726, GNorm = 13.9926, lr_0 = 8.9209e-04
Validation auc = 0.718310
Epoch 75
Validation auc = 0.730986
Epoch 76
Validation auc = 0.714085
Epoch 77
Validation auc = 0.689202
Epoch 78
Validation auc = 0.678404
Epoch 79
Loss = 4.0222e-01, PNorm = 22.4937, GNorm = 15.5604, lr_0 = 8.8447e-04
Validation auc = 0.697183
Epoch 80
Validation auc = 0.723005
Epoch 81
Validation auc = 0.736150
Epoch 82
Validation auc = 0.747418
Epoch 83
Validation auc = 0.734742
Epoch 84
Loss = 4.4145e-01, PNorm = 22.5151, GNorm = 12.6954, lr_0 = 8.7691e-04
Validation auc = 0.717371
Epoch 85
Validation auc = 0.690610
Epoch 86
Validation auc = 0.681221
Epoch 87
Validation auc = 0.689671
Epoch 88
Validation auc = 0.681221
Epoch 89
Loss = 4.8237e-01, PNorm = 22.5362, GNorm = 12.8840, lr_0 = 8.6941e-04
Validation auc = 0.721596
Epoch 90
Validation auc = 0.744131
Epoch 91
Validation auc = 0.750704
Epoch 92
Validation auc = 0.745540
Epoch 93
Validation auc = 0.725352
Epoch 94
Loss = 4.2099e-01, PNorm = 22.5582, GNorm = 8.6286, lr_0 = 8.6198e-04
Validation auc = 0.722066
Epoch 95
Validation auc = 0.716901
Epoch 96
Validation auc = 0.734742
Epoch 97
Validation auc = 0.751174
Epoch 98
Validation auc = 0.761502
Epoch 99
Loss = 4.8136e-01, PNorm = 22.5791, GNorm = 16.4508, lr_0 = 8.5461e-04
Validation auc = 0.742723
Epoch 100
Validation auc = 0.700939
Epoch 101
Validation auc = 0.693897
Epoch 102
Validation auc = 0.710798
Epoch 103
Validation auc = 0.708920
Epoch 104
Loss = 4.4266e-01, PNorm = 22.6023, GNorm = 10.2588, lr_0 = 8.4730e-04
Validation auc = 0.709390
Epoch 105
Validation auc = 0.730986
Epoch 106
Validation auc = 0.737089
Epoch 107
Validation auc = 0.736150
Epoch 108
Validation auc = 0.735681
Epoch 109
Loss = 1.9260e-01, PNorm = 22.6231, GNorm = 3.9619, lr_0 = 8.4006e-04
Validation auc = 0.717840
Epoch 110
Validation auc = 0.721127
Epoch 111
Validation auc = 0.730986
Epoch 112
Validation auc = 0.719718
Epoch 113
Validation auc = 0.718779
Epoch 114
Loss = 2.8431e-01, PNorm = 22.6444, GNorm = 4.8597, lr_0 = 8.3288e-04
Validation auc = 0.714085
Epoch 115
Validation auc = 0.698122
Epoch 116
Validation auc = 0.693897
Epoch 117
Validation auc = 0.688263
Epoch 118
Validation auc = 0.710329
Epoch 119
Loss = 2.1029e-01, PNorm = 22.6641, GNorm = 4.7125, lr_0 = 8.2576e-04
Validation auc = 0.716432
Epoch 120
Validation auc = 0.708920
Epoch 121
Validation auc = 0.707512
Epoch 122
Validation auc = 0.698592
Epoch 123
Validation auc = 0.684507
Epoch 124
Loss = 2.7160e-01, PNorm = 22.6834, GNorm = 14.8011, lr_0 = 8.1870e-04
Validation auc = 0.707512
Epoch 125
Validation auc = 0.700000
Epoch 126
Validation auc = 0.700939
Epoch 127
Validation auc = 0.700939
Epoch 128
Validation auc = 0.704225
Epoch 129
Loss = 2.4804e-01, PNorm = 22.7016, GNorm = 5.3921, lr_0 = 8.1170e-04
Validation auc = 0.731455
Epoch 130
Validation auc = 0.733333
Epoch 131
Validation auc = 0.723474
Epoch 132
Validation auc = 0.705164
Epoch 133
Validation auc = 0.721127
Epoch 134
Loss = 1.5969e-01, PNorm = 22.7215, GNorm = 5.9390, lr_0 = 8.0476e-04
Validation auc = 0.719718
Epoch 135
Validation auc = 0.712676
Epoch 136
Validation auc = 0.722066
Epoch 137
Validation auc = 0.724413
Epoch 138
Validation auc = 0.746479
Epoch 139
Loss = 2.1382e-01, PNorm = 22.7400, GNorm = 8.2906, lr_0 = 7.9788e-04
Validation auc = 0.753991
Epoch 140
Validation auc = 0.760563
Epoch 141
Validation auc = 0.746479
Epoch 142
Validation auc = 0.735211
Epoch 143
Validation auc = 0.732864
Epoch 144
Loss = 2.5555e-01, PNorm = 22.7590, GNorm = 5.6700, lr_0 = 7.9106e-04
Validation auc = 0.723005
Epoch 145
Validation auc = 0.707512
Epoch 146
Validation auc = 0.696244
Epoch 147
Validation auc = 0.710798
Epoch 148
Validation auc = 0.715962
Epoch 149
Loss = 3.6024e-01, PNorm = 22.7779, GNorm = 10.7701, lr_0 = 7.8430e-04
Validation auc = 0.720188
Epoch 150
Validation auc = 0.710329
Epoch 151
Validation auc = 0.707512
Epoch 152
Validation auc = 0.711268
Epoch 153
Validation auc = 0.710329
Epoch 154
Loss = 2.2677e-01, PNorm = 22.7963, GNorm = 6.0213, lr_0 = 7.7759e-04
Validation auc = 0.718779
Epoch 155
Validation auc = 0.724883
Epoch 156
Validation auc = 0.737559
Epoch 157
Validation auc = 0.757746
Epoch 158
Validation auc = 0.750704
Epoch 159
Loss = 1.9956e-01, PNorm = 22.8141, GNorm = 5.3725, lr_0 = 7.7095e-04
Validation auc = 0.738498
Epoch 160
Validation auc = 0.722535
Epoch 161
Validation auc = 0.720188
Epoch 162
Validation auc = 0.732394
Epoch 163
Validation auc = 0.732864
Epoch 164
Loss = 1.9220e-01, PNorm = 22.8322, GNorm = 5.6824, lr_0 = 7.6436e-04
Validation auc = 0.726761
Epoch 165
Validation auc = 0.727230
Epoch 166
Validation auc = 0.734742
Epoch 167
Validation auc = 0.733803
Epoch 168
Validation auc = 0.710798
Epoch 169
Loss = 1.8314e-01, PNorm = 22.8504, GNorm = 5.3095, lr_0 = 7.5782e-04
Validation auc = 0.705164
Epoch 170
Validation auc = 0.711737
Epoch 171
Validation auc = 0.722535
Epoch 172
Validation auc = 0.727700
Epoch 173
Validation auc = 0.728638
Epoch 174
Loss = 2.0653e-01, PNorm = 22.8668, GNorm = 5.1932, lr_0 = 7.5134e-04
Validation auc = 0.711737
Epoch 175
Validation auc = 0.705634
Epoch 176
Validation auc = 0.702347
Epoch 177
Validation auc = 0.703286
Epoch 178
Validation auc = 0.709859
Epoch 179
Loss = 9.0852e-02, PNorm = 22.8818, GNorm = 5.8049, lr_0 = 7.4492e-04
Validation auc = 0.716901
Epoch 180
Validation auc = 0.716901
Epoch 181
Validation auc = 0.717840
Epoch 182
Validation auc = 0.720657
Epoch 183
Validation auc = 0.715023
Epoch 184
Loss = 1.0758e-01, PNorm = 22.8962, GNorm = 3.9248, lr_0 = 7.3855e-04
Validation auc = 0.711268
Epoch 185
Validation auc = 0.716432
Epoch 186
Validation auc = 0.719249
Epoch 187
Validation auc = 0.718779
Epoch 188
Validation auc = 0.713146
Epoch 189
Loss = 1.6495e-01, PNorm = 22.9093, GNorm = 3.2898, lr_0 = 7.3224e-04
Validation auc = 0.707042
Epoch 190
Validation auc = 0.710798
Epoch 191
Validation auc = 0.713146
Epoch 192
Validation auc = 0.710798
Epoch 193
Validation auc = 0.712676
Epoch 194
Loss = 3.0469e-01, PNorm = 22.9218, GNorm = 6.1321, lr_0 = 7.2598e-04
Validation auc = 0.709390
Epoch 195
Validation auc = 0.701408
Epoch 196
Validation auc = 0.687793
Epoch 197
Validation auc = 0.687324
Epoch 198
Validation auc = 0.707981
Epoch 199
Loss = 1.9468e-01, PNorm = 22.9360, GNorm = 7.2691, lr_0 = 7.1977e-04
Validation auc = 0.716432
Epoch 200
Validation auc = 0.725352
Epoch 201
Validation auc = 0.735211
Epoch 202
Validation auc = 0.747418
Epoch 203
Validation auc = 0.750235
Epoch 204
Loss = 1.7895e-01, PNorm = 22.9510, GNorm = 3.9450, lr_0 = 7.1362e-04
Validation auc = 0.734742
Epoch 205
Validation auc = 0.718310
Epoch 206
Validation auc = 0.717371
Epoch 207
Validation auc = 0.712676
Epoch 208
Validation auc = 0.713146
Epoch 209
Loss = 2.1119e-01, PNorm = 22.9656, GNorm = 4.1246, lr_0 = 7.0752e-04
Validation auc = 0.700000
Epoch 210
Validation auc = 0.684977
Epoch 211
Validation auc = 0.691080
Epoch 212
Validation auc = 0.694836
Epoch 213
Validation auc = 0.698592
Epoch 214
Loss = 1.6081e-01, PNorm = 22.9825, GNorm = 4.2128, lr_0 = 7.0147e-04
Validation auc = 0.709859
Epoch 215
Validation auc = 0.713146
Epoch 216
Validation auc = 0.724413
Epoch 217
Validation auc = 0.728638
Epoch 218
Validation auc = 0.728169
Epoch 219
Loss = 2.6993e-01, PNorm = 23.0033, GNorm = 4.7642, lr_0 = 6.9548e-04
Validation auc = 0.714554
Epoch 220
Validation auc = 0.702817
Epoch 221
Validation auc = 0.691549
Epoch 222
Validation auc = 0.686385
Epoch 223
Validation auc = 0.684977
Epoch 224
Loss = 2.8836e-01, PNorm = 23.0246, GNorm = 8.5336, lr_0 = 6.8953e-04
Validation auc = 0.687324
Epoch 225
Validation auc = 0.684977
Epoch 226
Validation auc = 0.681690
Epoch 227
Validation auc = 0.686854
Epoch 228
Validation auc = 0.681221
Epoch 229
Loss = 1.0204e-01, PNorm = 23.0430, GNorm = 3.5219, lr_0 = 6.8364e-04
Validation auc = 0.681221
Epoch 230
Validation auc = 0.692958
Epoch 231
Validation auc = 0.708451
Epoch 232
Validation auc = 0.704695
Epoch 233
Validation auc = 0.691549
Epoch 234
Loss = 2.4860e-01, PNorm = 23.0610, GNorm = 9.0863, lr_0 = 6.7779e-04
Validation auc = 0.690141
Epoch 235
Validation auc = 0.688263
Epoch 236
Validation auc = 0.683568
Epoch 237
Validation auc = 0.688732
Epoch 238
Validation auc = 0.694366
Epoch 239
Loss = 1.3642e-01, PNorm = 23.0767, GNorm = 4.8192, lr_0 = 6.7200e-04
Validation auc = 0.703286
Epoch 240
Validation auc = 0.712207
Epoch 241
Validation auc = 0.711737
Epoch 242
Validation auc = 0.705634
Epoch 243
Validation auc = 0.697653
Epoch 244
Loss = 2.8705e-01, PNorm = 23.0916, GNorm = 10.6543, lr_0 = 6.6625e-04
Validation auc = 0.694836
Epoch 245
Validation auc = 0.708451
Epoch 246
Validation auc = 0.717371
Epoch 247
Validation auc = 0.709859
Epoch 248
Validation auc = 0.705164
Epoch 249
Loss = 1.5089e-01, PNorm = 23.1096, GNorm = 6.4141, lr_0 = 6.6056e-04
Validation auc = 0.706573
Epoch 250
Validation auc = 0.714085
Epoch 251
Validation auc = 0.719249
Epoch 252
Validation auc = 0.723944
Epoch 253
Validation auc = 0.714085
Epoch 254
Loss = 1.1893e-01, PNorm = 23.1242, GNorm = 4.8563, lr_0 = 6.5491e-04
Validation auc = 0.707981
Epoch 255
Validation auc = 0.708451
Epoch 256
Validation auc = 0.714085
Epoch 257
Validation auc = 0.714085
Epoch 258
Validation auc = 0.715962
Epoch 259
Loss = 8.5055e-02, PNorm = 23.1363, GNorm = 2.2281, lr_0 = 6.4931e-04
Validation auc = 0.714085
Epoch 260
Validation auc = 0.716901
Epoch 261
Validation auc = 0.721127
Epoch 262
Validation auc = 0.717371
Epoch 263
Validation auc = 0.715493
Epoch 264
Loss = 1.5091e-01, PNorm = 23.1488, GNorm = 3.5170, lr_0 = 6.4376e-04
Validation auc = 0.700939
Epoch 265
Validation auc = 0.703286
Epoch 266
Validation auc = 0.696714
Epoch 267
Validation auc = 0.691549
Epoch 268
Validation auc = 0.690141
Epoch 269
Loss = 1.8372e-01, PNorm = 23.1611, GNorm = 6.1842, lr_0 = 6.3826e-04
Validation auc = 0.693427
Epoch 270
Validation auc = 0.715962
Epoch 271
Validation auc = 0.732394
Epoch 272
Validation auc = 0.735211
Epoch 273
Validation auc = 0.734272
Epoch 274
Loss = 1.0970e-01, PNorm = 23.1726, GNorm = 4.6375, lr_0 = 6.3280e-04
Validation auc = 0.724413
Epoch 275
Validation auc = 0.714554
Epoch 276
Validation auc = 0.710329
Epoch 277
Validation auc = 0.698592
Epoch 278
Validation auc = 0.693897
Epoch 279
Loss = 6.7331e-02, PNorm = 23.1846, GNorm = 2.1837, lr_0 = 6.2739e-04
Validation auc = 0.686385
Epoch 280
Validation auc = 0.685446
Epoch 281
Validation auc = 0.684038
Epoch 282
Validation auc = 0.691080
Epoch 283
Validation auc = 0.694366
Epoch 284
Loss = 1.1190e-01, PNorm = 23.1959, GNorm = 3.0408, lr_0 = 6.2203e-04
Validation auc = 0.699061
Epoch 285
Validation auc = 0.707512
Epoch 286
Validation auc = 0.717840
Epoch 287
Validation auc = 0.730047
Epoch 288
Validation auc = 0.743192
Epoch 289
Loss = 1.5980e-01, PNorm = 23.2052, GNorm = 2.8907, lr_0 = 6.1671e-04
Validation auc = 0.736620
Epoch 290
Validation auc = 0.732864
Epoch 291
Validation auc = 0.724413
Epoch 292
Validation auc = 0.716432
Epoch 293
Validation auc = 0.707981
Epoch 294
Loss = 1.0743e-01, PNorm = 23.2174, GNorm = 1.3478, lr_0 = 6.1144e-04
Validation auc = 0.705164
Epoch 295
Validation auc = 0.702347
Epoch 296
Validation auc = 0.701878
Epoch 297
Validation auc = 0.714085
Epoch 298
Validation auc = 0.723944
Epoch 299
Loss = 9.6841e-02, PNorm = 23.2293, GNorm = 2.7146, lr_0 = 6.0621e-04
Validation auc = 0.728638
Model 0 best validation auc = 0.817840 on epoch 10
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.893438
Ensemble test auc = 0.893438
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.696714
Epoch 1
Validation auc = 0.727230
Epoch 2
Validation auc = 0.723474
Epoch 3
Validation auc = 0.772300
Epoch 4
Loss = 1.1796e+00, PNorm = 22.1192, GNorm = 47.4726, lr_0 = 6.5000e-04
Validation auc = 0.782629
Epoch 5
Validation auc = 0.798122
Epoch 6
Validation auc = 0.800000
Epoch 7
Validation auc = 0.805164
Epoch 8
Validation auc = 0.823474
Epoch 9
Loss = 7.3671e-01, PNorm = 22.1489, GNorm = 10.5810, lr_0 = 9.9743e-04
Validation auc = 0.801878
Epoch 10
Validation auc = 0.791549
Epoch 11
Validation auc = 0.764319
Epoch 12
Validation auc = 0.743192
Epoch 13
Validation auc = 0.769484
Epoch 14
Loss = 8.7886e-01, PNorm = 22.1848, GNorm = 15.1995, lr_0 = 9.8890e-04
Validation auc = 0.755399
Epoch 15
Validation auc = 0.747418
Epoch 16
Validation auc = 0.763850
Epoch 17
Validation auc = 0.797418
Epoch 18
Validation auc = 0.800000
Epoch 19
Loss = 1.0464e+00, PNorm = 22.2184, GNorm = 31.0319, lr_0 = 9.8045e-04
Validation auc = 0.800000
Epoch 20
Validation auc = 0.781221
Epoch 21
Validation auc = 0.759624
Epoch 22
Validation auc = 0.748826
Epoch 23
Validation auc = 0.741784
Epoch 24
Loss = 8.1682e-01, PNorm = 22.2508, GNorm = 13.0929, lr_0 = 9.7207e-04
Validation auc = 0.799061
Epoch 25
Validation auc = 0.770892
Epoch 26
Validation auc = 0.772770
Epoch 27
Validation auc = 0.798122
Epoch 28
Validation auc = 0.786854
Epoch 29
Loss = 6.1519e-01, PNorm = 22.2833, GNorm = 21.4123, lr_0 = 9.6376e-04
Validation auc = 0.766197
Epoch 30
Validation auc = 0.800469
Epoch 31
Validation auc = 0.787324
Epoch 32
Validation auc = 0.761502
Epoch 33
Validation auc = 0.784507
Epoch 34
Loss = 6.5616e-01, PNorm = 22.3147, GNorm = 18.5364, lr_0 = 9.5552e-04
Validation auc = 0.774178
Epoch 35
Validation auc = 0.763380
Epoch 36
Validation auc = 0.760563
Epoch 37
Validation auc = 0.761972
Epoch 38
Validation auc = 0.763850
Epoch 39
Loss = 4.6450e-01, PNorm = 22.3421, GNorm = 12.4190, lr_0 = 9.4735e-04
Validation auc = 0.764789
Epoch 40
Validation auc = 0.773709
Epoch 41
Validation auc = 0.759624
Epoch 42
Validation auc = 0.755399
Epoch 43
Validation auc = 0.774178
Epoch 44
Loss = 3.7018e-01, PNorm = 22.3654, GNorm = 7.8926, lr_0 = 9.3925e-04
Validation auc = 0.776056
Epoch 45
Validation auc = 0.782160
Epoch 46
Validation auc = 0.776995
Epoch 47
Validation auc = 0.765258
Epoch 48
Validation auc = 0.751174
Epoch 49
Loss = 4.4935e-01, PNorm = 22.3874, GNorm = 16.1083, lr_0 = 9.3122e-04
Validation auc = 0.764319
Epoch 50
Validation auc = 0.766667
Epoch 51
Validation auc = 0.765258
Epoch 52
Validation auc = 0.758216
Epoch 53
Validation auc = 0.753991
Epoch 54
Loss = 3.5114e-01, PNorm = 22.4076, GNorm = 9.5783, lr_0 = 9.2326e-04
Validation auc = 0.736150
Epoch 55
Validation auc = 0.721127
Epoch 56
Validation auc = 0.717840
Epoch 57
Validation auc = 0.731925
Epoch 58
Validation auc = 0.758216
Epoch 59
Loss = 5.4231e-01, PNorm = 22.4308, GNorm = 19.2636, lr_0 = 9.1537e-04
Validation auc = 0.758685
Epoch 60
Validation auc = 0.764319
Epoch 61
Validation auc = 0.764789
Epoch 62
Validation auc = 0.765728
Epoch 63
Validation auc = 0.758216
Epoch 64
Loss = 4.8534e-01, PNorm = 22.4544, GNorm = 5.6152, lr_0 = 9.0754e-04
Validation auc = 0.768075
Epoch 65
Validation auc = 0.770892
Epoch 66
Validation auc = 0.765728
Epoch 67
Validation auc = 0.763850
Epoch 68
Validation auc = 0.764319
Epoch 69
Loss = 3.1143e-01, PNorm = 22.4749, GNorm = 8.5465, lr_0 = 8.9978e-04
Validation auc = 0.760563
Epoch 70
Validation auc = 0.752582
Epoch 71
Validation auc = 0.738028
Epoch 72
Validation auc = 0.723944
Epoch 73
Validation auc = 0.727700
Epoch 74
Loss = 2.7317e-01, PNorm = 22.4965, GNorm = 11.2190, lr_0 = 8.9209e-04
Validation auc = 0.730986
Epoch 75
Validation auc = 0.758216
Epoch 76
Validation auc = 0.741784
Epoch 77
Validation auc = 0.734272
Epoch 78
Validation auc = 0.745070
Epoch 79
Loss = 2.6361e-01, PNorm = 22.5216, GNorm = 17.3788, lr_0 = 8.8447e-04
Validation auc = 0.746009
Epoch 80
Validation auc = 0.737089
Epoch 81
Validation auc = 0.749765
Epoch 82
Validation auc = 0.766667
Epoch 83
Validation auc = 0.756338
Epoch 84
Loss = 4.4046e-01, PNorm = 22.5470, GNorm = 13.5130, lr_0 = 8.7691e-04
Validation auc = 0.753052
Epoch 85
Validation auc = 0.741315
Epoch 86
Validation auc = 0.754930
Epoch 87
Validation auc = 0.758685
Epoch 88
Validation auc = 0.724413
Epoch 89
Loss = 8.2947e-01, PNorm = 22.5749, GNorm = 33.7042, lr_0 = 8.6941e-04
Validation auc = 0.769953
Epoch 90
Validation auc = 0.750704
Epoch 91
Validation auc = 0.765728
Epoch 92
Validation auc = 0.741315
Epoch 93
Validation auc = 0.762441
Epoch 94
Loss = 6.0844e-01, PNorm = 22.6084, GNorm = 24.3889, lr_0 = 8.6198e-04
Validation auc = 0.760563
Epoch 95
Validation auc = 0.769484
Epoch 96
Validation auc = 0.769953
Epoch 97
Validation auc = 0.785915
Epoch 98
Validation auc = 0.778873
Epoch 99
Loss = 4.7620e-01, PNorm = 22.6420, GNorm = 10.5023, lr_0 = 8.5461e-04
Validation auc = 0.726761
Epoch 100
Validation auc = 0.686854
Epoch 101
Validation auc = 0.678404
Epoch 102
Validation auc = 0.676526
Epoch 103
Validation auc = 0.690610
Epoch 104
Loss = 2.7936e-01, PNorm = 22.6739, GNorm = 4.6112, lr_0 = 8.4730e-04
Validation auc = 0.714554
Epoch 105
Validation auc = 0.737089
Epoch 106
Validation auc = 0.741315
Epoch 107
Validation auc = 0.736620
Epoch 108
Validation auc = 0.713146
Epoch 109
Loss = 3.6525e-01, PNorm = 22.7005, GNorm = 11.8874, lr_0 = 8.4006e-04
Validation auc = 0.730986
Epoch 110
Validation auc = 0.744131
Epoch 111
Validation auc = 0.711737
Epoch 112
Validation auc = 0.710329
Epoch 113
Validation auc = 0.726761
Epoch 114
Loss = 2.9038e-01, PNorm = 22.7227, GNorm = 18.8339, lr_0 = 8.3288e-04
Validation auc = 0.726761
Epoch 115
Validation auc = 0.706103
Epoch 116
Validation auc = 0.714085
Epoch 117
Validation auc = 0.725822
Epoch 118
Validation auc = 0.721127
Epoch 119
Loss = 1.9507e-01, PNorm = 22.7455, GNorm = 5.0082, lr_0 = 8.2576e-04
Validation auc = 0.709859
Epoch 120
Validation auc = 0.687793
Epoch 121
Validation auc = 0.706573
Epoch 122
Validation auc = 0.718779
Epoch 123
Validation auc = 0.726291
Epoch 124
Loss = 2.2210e-01, PNorm = 22.7683, GNorm = 7.2723, lr_0 = 8.1870e-04
Validation auc = 0.733803
Epoch 125
Validation auc = 0.746479
Epoch 126
Validation auc = 0.759624
Epoch 127
Validation auc = 0.761033
Epoch 128
Validation auc = 0.742254
Epoch 129
Loss = 2.6691e-01, PNorm = 22.7887, GNorm = 4.3629, lr_0 = 8.1170e-04
Validation auc = 0.726761
Epoch 130
Validation auc = 0.707981
Epoch 131
Validation auc = 0.706103
Epoch 132
Validation auc = 0.704695
Epoch 133
Validation auc = 0.704695
Epoch 134
Loss = 1.6453e-01, PNorm = 22.8076, GNorm = 5.1394, lr_0 = 8.0476e-04
Validation auc = 0.703756
Epoch 135
Validation auc = 0.711268
Epoch 136
Validation auc = 0.721127
Epoch 137
Validation auc = 0.722535
Epoch 138
Validation auc = 0.720188
Epoch 139
Loss = 2.3254e-01, PNorm = 22.8274, GNorm = 5.6749, lr_0 = 7.9788e-04
Validation auc = 0.707042
Epoch 140
Validation auc = 0.697183
Epoch 141
Validation auc = 0.704695
Epoch 142
Validation auc = 0.707042
Epoch 143
Validation auc = 0.715023
Epoch 144
Loss = 2.4260e-01, PNorm = 22.8476, GNorm = 9.1578, lr_0 = 7.9106e-04
Validation auc = 0.705634
Epoch 145
Validation auc = 0.703756
Epoch 146
Validation auc = 0.718310
Epoch 147
Validation auc = 0.734272
Epoch 148
Validation auc = 0.742254
Epoch 149
Loss = 2.6689e-01, PNorm = 22.8688, GNorm = 5.1767, lr_0 = 7.8430e-04
Validation auc = 0.703756
Epoch 150
Validation auc = 0.695775
Epoch 151
Validation auc = 0.686385
Epoch 152
Validation auc = 0.690610
Epoch 153
Validation auc = 0.715493
Epoch 154
Loss = 2.3772e-01, PNorm = 22.8915, GNorm = 1.9619, lr_0 = 7.7759e-04
Validation auc = 0.742723
Epoch 155
Validation auc = 0.754460
Epoch 156
Validation auc = 0.757746
Epoch 157
Validation auc = 0.751643
Epoch 158
Validation auc = 0.738028
Epoch 159
Loss = 1.8488e-01, PNorm = 22.9103, GNorm = 4.6318, lr_0 = 7.7095e-04
Validation auc = 0.724413
Epoch 160
Validation auc = 0.718310
Epoch 161
Validation auc = 0.717840
Epoch 162
Validation auc = 0.715023
Epoch 163
Validation auc = 0.707512
Epoch 164
Loss = 8.0522e-02, PNorm = 22.9302, GNorm = 2.0950, lr_0 = 7.6436e-04
Validation auc = 0.705634
Epoch 165
Validation auc = 0.704225
Epoch 166
Validation auc = 0.708920
Epoch 167
Validation auc = 0.715023
Epoch 168
Validation auc = 0.710798
Epoch 169
Loss = 1.0261e-01, PNorm = 22.9477, GNorm = 4.5496, lr_0 = 7.5782e-04
Validation auc = 0.715962
Epoch 170
Validation auc = 0.725822
Epoch 171
Validation auc = 0.727700
Epoch 172
Validation auc = 0.720657
Epoch 173
Validation auc = 0.721127
Epoch 174
Loss = 2.2642e-01, PNorm = 22.9650, GNorm = 8.8210, lr_0 = 7.5134e-04
Validation auc = 0.734272
Epoch 175
Validation auc = 0.730516
Epoch 176
Validation auc = 0.731925
Epoch 177
Validation auc = 0.724413
Epoch 178
Validation auc = 0.723005
Epoch 179
Loss = 1.8683e-01, PNorm = 22.9835, GNorm = 7.3637, lr_0 = 7.4492e-04
Validation auc = 0.726291
Epoch 180
Validation auc = 0.724883
Epoch 181
Validation auc = 0.716432
Epoch 182
Validation auc = 0.715493
Epoch 183
Validation auc = 0.715493
Epoch 184
Loss = 1.2199e-01, PNorm = 23.0037, GNorm = 3.3101, lr_0 = 7.3855e-04
Validation auc = 0.720188
Epoch 185
Validation auc = 0.719718
Epoch 186
Validation auc = 0.720657
Epoch 187
Validation auc = 0.723474
Epoch 188
Validation auc = 0.721127
Epoch 189
Loss = 1.9356e-01, PNorm = 23.0201, GNorm = 7.2034, lr_0 = 7.3224e-04
Validation auc = 0.730047
Epoch 190
Validation auc = 0.735211
Epoch 191
Validation auc = 0.731455
Epoch 192
Validation auc = 0.727700
Epoch 193
Validation auc = 0.718779
Epoch 194
Loss = 1.2822e-01, PNorm = 23.0351, GNorm = 8.3705, lr_0 = 7.2598e-04
Validation auc = 0.718779
Epoch 195
Validation auc = 0.714554
Epoch 196
Validation auc = 0.713146
Epoch 197
Validation auc = 0.717840
Epoch 198
Validation auc = 0.722535
Epoch 199
Loss = 2.3444e-01, PNorm = 23.0488, GNorm = 9.2083, lr_0 = 7.1977e-04
Validation auc = 0.718310
Epoch 200
Validation auc = 0.737559
Epoch 201
Validation auc = 0.746009
Epoch 202
Validation auc = 0.755869
Epoch 203
Validation auc = 0.752113
Epoch 204
Loss = 1.5236e-01, PNorm = 23.0622, GNorm = 2.3178, lr_0 = 7.1362e-04
Validation auc = 0.739437
Epoch 205
Validation auc = 0.722066
Epoch 206
Validation auc = 0.717371
Epoch 207
Validation auc = 0.718310
Epoch 208
Validation auc = 0.722535
Epoch 209
Loss = 1.2206e-01, PNorm = 23.0768, GNorm = 2.3241, lr_0 = 7.0752e-04
Validation auc = 0.744601
Epoch 210
Validation auc = 0.756338
Epoch 211
Validation auc = 0.748357
Epoch 212
Validation auc = 0.740376
Epoch 213
Validation auc = 0.739906
Epoch 214
Loss = 4.6016e-01, PNorm = 23.0916, GNorm = 10.1608, lr_0 = 7.0147e-04
Validation auc = 0.727230
Epoch 215
Validation auc = 0.726291
Epoch 216
Validation auc = 0.723474
Epoch 217
Validation auc = 0.724883
Epoch 218
Validation auc = 0.731455
Epoch 219
Loss = 1.5983e-01, PNorm = 23.1064, GNorm = 3.2484, lr_0 = 6.9548e-04
Validation auc = 0.734742
Epoch 220
Validation auc = 0.736620
Epoch 221
Validation auc = 0.735681
Epoch 222
Validation auc = 0.734272
Epoch 223
Validation auc = 0.733333
Epoch 224
Loss = 1.1543e-01, PNorm = 23.1213, GNorm = 7.4879, lr_0 = 6.8953e-04
Validation auc = 0.738967
Epoch 225
Validation auc = 0.745540
Epoch 226
Validation auc = 0.744601
Epoch 227
Validation auc = 0.738028
Epoch 228
Validation auc = 0.721596
Epoch 229
Loss = 1.2011e-01, PNorm = 23.1361, GNorm = 5.3421, lr_0 = 6.8364e-04
Validation auc = 0.702347
Epoch 230
Validation auc = 0.698592
Epoch 231
Validation auc = 0.696714
Epoch 232
Validation auc = 0.706103
Epoch 233
Validation auc = 0.721596
Epoch 234
Loss = 2.2892e-01, PNorm = 23.1537, GNorm = 14.3855, lr_0 = 6.7779e-04
Validation auc = 0.740376
Epoch 235
Validation auc = 0.740845
Epoch 236
Validation auc = 0.746948
Epoch 237
Validation auc = 0.737089
Epoch 238
Validation auc = 0.712207
Epoch 239
Loss = 2.7006e-01, PNorm = 23.1744, GNorm = 6.6134, lr_0 = 6.7200e-04
Validation auc = 0.700469
Epoch 240
Validation auc = 0.701878
Epoch 241
Validation auc = 0.713146
Epoch 242
Validation auc = 0.725352
Epoch 243
Validation auc = 0.727230
Epoch 244
Loss = 1.5275e-01, PNorm = 23.1963, GNorm = 3.9855, lr_0 = 6.6625e-04
Validation auc = 0.733803
Epoch 245
Validation auc = 0.746479
Epoch 246
Validation auc = 0.765258
Epoch 247
Validation auc = 0.760094
Epoch 248
Validation auc = 0.761033
Epoch 249
Loss = 9.2671e-02, PNorm = 23.2167, GNorm = 4.8330, lr_0 = 6.6056e-04
Validation auc = 0.756808
Epoch 250
Validation auc = 0.752582
Epoch 251
Validation auc = 0.753521
Epoch 252
Validation auc = 0.760094
Epoch 253
Validation auc = 0.758685
Epoch 254
Loss = 9.0753e-02, PNorm = 23.2312, GNorm = 4.9741, lr_0 = 6.5491e-04
Validation auc = 0.755869
Epoch 255
Validation auc = 0.743662
Epoch 256
Validation auc = 0.738967
Epoch 257
Validation auc = 0.739906
Epoch 258
Validation auc = 0.737089
Epoch 259
Loss = 1.3122e-01, PNorm = 23.2442, GNorm = 7.9230, lr_0 = 6.4931e-04
Validation auc = 0.732864
Epoch 260
Validation auc = 0.730047
Epoch 261
Validation auc = 0.721596
Epoch 262
Validation auc = 0.717840
Epoch 263
Validation auc = 0.715493
Epoch 264
Loss = 1.5068e-01, PNorm = 23.2573, GNorm = 7.4953, lr_0 = 6.4376e-04
Validation auc = 0.718779
Epoch 265
Validation auc = 0.722535
Epoch 266
Validation auc = 0.715493
Epoch 267
Validation auc = 0.717371
Epoch 268
Validation auc = 0.723944
Epoch 269
Loss = 1.1875e-01, PNorm = 23.2693, GNorm = 6.0893, lr_0 = 6.3826e-04
Validation auc = 0.726291
Epoch 270
Validation auc = 0.720188
Epoch 271
Validation auc = 0.712207
Epoch 272
Validation auc = 0.711737
Epoch 273
Validation auc = 0.713146
Epoch 274
Loss = 1.0895e-01, PNorm = 23.2806, GNorm = 5.0146, lr_0 = 6.3280e-04
Validation auc = 0.713146
Epoch 275
Validation auc = 0.716432
Epoch 276
Validation auc = 0.723944
Epoch 277
Validation auc = 0.729108
Epoch 278
Validation auc = 0.730047
Epoch 279
Loss = 1.5979e-01, PNorm = 23.2921, GNorm = 4.2887, lr_0 = 6.2739e-04
Validation auc = 0.731925
Epoch 280
Validation auc = 0.730516
Epoch 281
Validation auc = 0.728169
Epoch 282
Validation auc = 0.715023
Epoch 283
Validation auc = 0.707042
Epoch 284
Loss = 1.6761e-01, PNorm = 23.3054, GNorm = 5.7197, lr_0 = 6.2203e-04
Validation auc = 0.704695
Epoch 285
Validation auc = 0.705164
Epoch 286
Validation auc = 0.715962
Epoch 287
Validation auc = 0.712207
Epoch 288
Validation auc = 0.721127
Epoch 289
Loss = 9.0768e-02, PNorm = 23.3173, GNorm = 3.0725, lr_0 = 6.1671e-04
Validation auc = 0.727230
Epoch 290
Validation auc = 0.726291
Epoch 291
Validation auc = 0.723944
Epoch 292
Validation auc = 0.731455
Epoch 293
Validation auc = 0.730047
Epoch 294
Loss = 1.3952e-01, PNorm = 23.3293, GNorm = 4.2351, lr_0 = 6.1144e-04
Validation auc = 0.731455
Epoch 295
Validation auc = 0.725352
Epoch 296
Validation auc = 0.733803
Epoch 297
Validation auc = 0.736620
Epoch 298
Validation auc = 0.741784
Epoch 299
Loss = 7.1880e-02, PNorm = 23.3430, GNorm = 3.5195, lr_0 = 6.0621e-04
Validation auc = 0.738028
Model 0 best validation auc = 0.823474 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.827213
Ensemble test auc = 0.827213
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.675117
Epoch 1
Validation auc = 0.732394
Epoch 2
Validation auc = 0.784507
Epoch 3
Validation auc = 0.795305
Epoch 4
Loss = 1.1406e+00, PNorm = 22.1174, GNorm = 13.5539, lr_0 = 6.5000e-04
Validation auc = 0.731455
Epoch 5
Validation auc = 0.800000
Epoch 6
Validation auc = 0.804225
Epoch 7
Validation auc = 0.780282
Epoch 8
Validation auc = 0.785446
Epoch 9
Loss = 1.2375e+00, PNorm = 22.1438, GNorm = 39.4277, lr_0 = 9.9743e-04
Validation auc = 0.772066
Epoch 10
Validation auc = 0.778404
Epoch 11
Validation auc = 0.794366
Epoch 12
Validation auc = 0.807981
Epoch 13
Validation auc = 0.816901
Epoch 14
Loss = 7.7840e-01, PNorm = 22.1768, GNorm = 15.7205, lr_0 = 9.8890e-04
Validation auc = 0.815962
Epoch 15
Validation auc = 0.820657
Epoch 16
Validation auc = 0.736150
Epoch 17
Validation auc = 0.742723
Epoch 18
Validation auc = 0.761502
Epoch 19
Loss = 9.3677e-01, PNorm = 22.2064, GNorm = 28.9641, lr_0 = 9.8045e-04
Validation auc = 0.766197
Epoch 20
Validation auc = 0.740141
Epoch 21
Validation auc = 0.764789
Epoch 22
Validation auc = 0.776995
Epoch 23
Validation auc = 0.744131
Epoch 24
Loss = 7.1125e-01, PNorm = 22.2331, GNorm = 25.8159, lr_0 = 9.7207e-04
Validation auc = 0.753991
Epoch 25
Validation auc = 0.766667
Epoch 26
Validation auc = 0.731925
Epoch 27
Validation auc = 0.732864
Epoch 28
Validation auc = 0.725822
Epoch 29
Loss = 5.7634e-01, PNorm = 22.2620, GNorm = 13.2083, lr_0 = 9.6376e-04
Validation auc = 0.707746
Epoch 30
Validation auc = 0.740845
Epoch 31
Validation auc = 0.753052
Epoch 32
Validation auc = 0.731925
Epoch 33
Validation auc = 0.794836
Epoch 34
Loss = 8.2605e-01, PNorm = 22.2920, GNorm = 18.0268, lr_0 = 9.5552e-04
Validation auc = 0.785446
Epoch 35
Validation auc = 0.769953
Epoch 36
Validation auc = 0.760094
Epoch 37
Validation auc = 0.753052
Epoch 38
Validation auc = 0.742254
Epoch 39
Loss = 5.0430e-01, PNorm = 22.3195, GNorm = 29.7090, lr_0 = 9.4735e-04
Validation auc = 0.730516
Epoch 40
Validation auc = 0.762441
Epoch 41
Validation auc = 0.778404
Epoch 42
Validation auc = 0.765728
Epoch 43
Validation auc = 0.780282
Epoch 44
Loss = 5.1116e-01, PNorm = 22.3442, GNorm = 14.7918, lr_0 = 9.3925e-04
Validation auc = 0.784507
Epoch 45
Validation auc = 0.778873
Epoch 46
Validation auc = 0.780751
Epoch 47
Validation auc = 0.813146
Epoch 48
Validation auc = 0.802817
Epoch 49
Loss = 4.2633e-01, PNorm = 22.3674, GNorm = 19.5630, lr_0 = 9.3122e-04
Validation auc = 0.787793
Epoch 50
Validation auc = 0.760563
Epoch 51
Validation auc = 0.774648
Epoch 52
Validation auc = 0.758685
Epoch 53
Validation auc = 0.765728
Epoch 54
Loss = 1.0510e+00, PNorm = 22.3953, GNorm = 45.2356, lr_0 = 9.2326e-04
Validation auc = 0.761502
Epoch 55
Validation auc = 0.794836
Epoch 56
Validation auc = 0.801408
Epoch 57
Validation auc = 0.798122
Epoch 58
Validation auc = 0.790610
Epoch 59
Loss = 6.7995e-01, PNorm = 22.4279, GNorm = 19.2314, lr_0 = 9.1537e-04
Validation auc = 0.761502
Epoch 60
Validation auc = 0.725352
Epoch 61
Validation auc = 0.723474
Epoch 62
Validation auc = 0.727700
Epoch 63
Validation auc = 0.730986
Epoch 64
Loss = 3.7680e-01, PNorm = 22.4574, GNorm = 16.0255, lr_0 = 9.0754e-04
Validation auc = 0.743662
Epoch 65
Validation auc = 0.753991
Epoch 66
Validation auc = 0.762441
Epoch 67
Validation auc = 0.747418
Epoch 68
Validation auc = 0.713146
Epoch 69
Loss = 3.2059e-01, PNorm = 22.4841, GNorm = 8.6815, lr_0 = 8.9978e-04
Validation auc = 0.706103
Epoch 70
Validation auc = 0.715962
Epoch 71
Validation auc = 0.707042
Epoch 72
Validation auc = 0.749296
Epoch 73
Validation auc = 0.773239
Epoch 74
Loss = 3.8522e-01, PNorm = 22.5145, GNorm = 10.7227, lr_0 = 8.9209e-04
Validation auc = 0.776995
Epoch 75
Validation auc = 0.772770
Epoch 76
Validation auc = 0.757746
Epoch 77
Validation auc = 0.736620
Epoch 78
Validation auc = 0.741315
Epoch 79
Loss = 3.7123e-01, PNorm = 22.5408, GNorm = 11.8223, lr_0 = 8.8447e-04
Validation auc = 0.722535
Epoch 80
Validation auc = 0.736150
Epoch 81
Validation auc = 0.744131
Epoch 82
Validation auc = 0.755399
Epoch 83
Validation auc = 0.769014
Epoch 84
Loss = 4.4702e-01, PNorm = 22.5661, GNorm = 7.2317, lr_0 = 8.7691e-04
Validation auc = 0.766197
Epoch 85
Validation auc = 0.762441
Epoch 86
Validation auc = 0.750704
Epoch 87
Validation auc = 0.737089
Epoch 88
Validation auc = 0.728169
Epoch 89
Loss = 2.2527e-01, PNorm = 22.5890, GNorm = 6.4227, lr_0 = 8.6941e-04
Validation auc = 0.723474
Epoch 90
Validation auc = 0.711268
Epoch 91
Validation auc = 0.701408
Epoch 92
Validation auc = 0.717371
Epoch 93
Validation auc = 0.736620
Epoch 94
Loss = 2.1537e-01, PNorm = 22.6094, GNorm = 4.9108, lr_0 = 8.6198e-04
Validation auc = 0.752582
Epoch 95
Validation auc = 0.752582
Epoch 96
Validation auc = 0.755399
Epoch 97
Validation auc = 0.746009
Epoch 98
Validation auc = 0.734272
Epoch 99
Loss = 1.9419e-01, PNorm = 22.6285, GNorm = 4.8688, lr_0 = 8.5461e-04
Validation auc = 0.720657
Epoch 100
Validation auc = 0.715023
Epoch 101
Validation auc = 0.727230
Epoch 102
Validation auc = 0.740376
Epoch 103
Validation auc = 0.757277
Epoch 104
Loss = 3.1008e-01, PNorm = 22.6473, GNorm = 7.3814, lr_0 = 8.4730e-04
Validation auc = 0.767606
Epoch 105
Validation auc = 0.764319
Epoch 106
Validation auc = 0.760094
Epoch 107
Validation auc = 0.751643
Epoch 108
Validation auc = 0.741784
Epoch 109
Loss = 1.9258e-01, PNorm = 22.6676, GNorm = 5.6891, lr_0 = 8.4006e-04
Validation auc = 0.737559
Epoch 110
Validation auc = 0.741315
Epoch 111
Validation auc = 0.744601
Epoch 112
Validation auc = 0.751643
Epoch 113
Validation auc = 0.752113
Epoch 114
Loss = 2.8349e-01, PNorm = 22.6857, GNorm = 7.0534, lr_0 = 8.3288e-04
Validation auc = 0.744601
Epoch 115
Validation auc = 0.733333
Epoch 116
Validation auc = 0.723944
Epoch 117
Validation auc = 0.728638
Epoch 118
Validation auc = 0.722066
Epoch 119
Loss = 2.3128e-01, PNorm = 22.7044, GNorm = 6.1591, lr_0 = 8.2576e-04
Validation auc = 0.717371
Epoch 120
Validation auc = 0.717840
Epoch 121
Validation auc = 0.728638
Epoch 122
Validation auc = 0.737089
Epoch 123
Validation auc = 0.736620
Epoch 124
Loss = 2.1731e-01, PNorm = 22.7233, GNorm = 7.4055, lr_0 = 8.1870e-04
Validation auc = 0.738028
Epoch 125
Validation auc = 0.752582
Epoch 126
Validation auc = 0.752113
Epoch 127
Validation auc = 0.741315
Epoch 128
Validation auc = 0.723474
Epoch 129
Loss = 2.0543e-01, PNorm = 22.7428, GNorm = 3.8170, lr_0 = 8.1170e-04
Validation auc = 0.720188
Epoch 130
Validation auc = 0.727230
Epoch 131
Validation auc = 0.734742
Epoch 132
Validation auc = 0.730047
Epoch 133
Validation auc = 0.732394
Epoch 134
Loss = 1.9564e-01, PNorm = 22.7613, GNorm = 3.4387, lr_0 = 8.0476e-04
Validation auc = 0.729577
Epoch 135
Validation auc = 0.734272
Epoch 136
Validation auc = 0.732864
Epoch 137
Validation auc = 0.738967
Epoch 138
Validation auc = 0.741784
Epoch 139
Loss = 2.4530e-01, PNorm = 22.7807, GNorm = 3.4484, lr_0 = 7.9788e-04
Validation auc = 0.737559
Epoch 140
Validation auc = 0.725352
Epoch 141
Validation auc = 0.726761
Epoch 142
Validation auc = 0.724883
Epoch 143
Validation auc = 0.726291
Epoch 144
Loss = 1.6068e-01, PNorm = 22.7991, GNorm = 6.1765, lr_0 = 7.9106e-04
Validation auc = 0.743662
Epoch 145
Validation auc = 0.753052
Epoch 146
Validation auc = 0.761502
Epoch 147
Validation auc = 0.747887
Epoch 148
Validation auc = 0.743192
Epoch 149
Loss = 1.9214e-01, PNorm = 22.8158, GNorm = 2.6063, lr_0 = 7.8430e-04
Validation auc = 0.743662
Epoch 150
Validation auc = 0.740845
Epoch 151
Validation auc = 0.746009
Epoch 152
Validation auc = 0.747418
Epoch 153
Validation auc = 0.755869
Epoch 154
Loss = 1.3068e-01, PNorm = 22.8350, GNorm = 4.8785, lr_0 = 7.7759e-04
Validation auc = 0.752582
Epoch 155
Validation auc = 0.755869
Epoch 156
Validation auc = 0.753052
Epoch 157
Validation auc = 0.740845
Epoch 158
Validation auc = 0.731455
Epoch 159
Loss = 2.0122e-01, PNorm = 22.8512, GNorm = 8.3345, lr_0 = 7.7095e-04
Validation auc = 0.741784
Epoch 160
Validation auc = 0.738967
Epoch 161
Validation auc = 0.743192
Epoch 162
Validation auc = 0.733333
Epoch 163
Validation auc = 0.741315
Epoch 164
Loss = 1.5137e-01, PNorm = 22.8682, GNorm = 9.2161, lr_0 = 7.6436e-04
Validation auc = 0.756338
Epoch 165
Validation auc = 0.756808
Epoch 166
Validation auc = 0.749765
Epoch 167
Validation auc = 0.738028
Epoch 168
Validation auc = 0.744601
Epoch 169
Loss = 2.2477e-01, PNorm = 22.8836, GNorm = 7.5098, lr_0 = 7.5782e-04
Validation auc = 0.758216
Epoch 170
Validation auc = 0.760563
Epoch 171
Validation auc = 0.751643
Epoch 172
Validation auc = 0.748826
Epoch 173
Validation auc = 0.751174
Epoch 174
Loss = 1.1912e-01, PNorm = 22.9018, GNorm = 3.1542, lr_0 = 7.5134e-04
Validation auc = 0.761033
Epoch 175
Validation auc = 0.771831
Epoch 176
Validation auc = 0.765258
Epoch 177
Validation auc = 0.758216
Epoch 178
Validation auc = 0.747418
Epoch 179
Loss = 1.8925e-01, PNorm = 22.9211, GNorm = 3.7341, lr_0 = 7.4492e-04
Validation auc = 0.736620
Epoch 180
Validation auc = 0.728169
Epoch 181
Validation auc = 0.716432
Epoch 182
Validation auc = 0.719718
Epoch 183
Validation auc = 0.726761
Epoch 184
Loss = 1.5149e-01, PNorm = 22.9385, GNorm = 6.0419, lr_0 = 7.3855e-04
Validation auc = 0.746009
Epoch 185
Validation auc = 0.772300
Epoch 186
Validation auc = 0.765258
Epoch 187
Validation auc = 0.750235
Epoch 188
Validation auc = 0.737559
Epoch 189
Loss = 1.6206e-01, PNorm = 22.9563, GNorm = 5.4764, lr_0 = 7.3224e-04
Validation auc = 0.728169
Epoch 190
Validation auc = 0.719718
Epoch 191
Validation auc = 0.718310
Epoch 192
Validation auc = 0.720657
Epoch 193
Validation auc = 0.735211
Epoch 194
Loss = 1.4786e-01, PNorm = 22.9759, GNorm = 4.6236, lr_0 = 7.2598e-04
Validation auc = 0.745540
Epoch 195
Validation auc = 0.752582
Epoch 196
Validation auc = 0.756338
Epoch 197
Validation auc = 0.756808
Epoch 198
Validation auc = 0.749296
Epoch 199
Loss = 2.7107e-01, PNorm = 22.9943, GNorm = 8.8641, lr_0 = 7.1977e-04
Validation auc = 0.737559
Epoch 200
Validation auc = 0.729108
Epoch 201
Validation auc = 0.728638
Epoch 202
Validation auc = 0.741315
Epoch 203
Validation auc = 0.753991
Epoch 204
Loss = 1.1483e-01, PNorm = 23.0114, GNorm = 3.9366, lr_0 = 7.1362e-04
Validation auc = 0.750235
Epoch 205
Validation auc = 0.746948
Epoch 206
Validation auc = 0.744601
Epoch 207
Validation auc = 0.740845
Epoch 208
Validation auc = 0.746009
Epoch 209
Loss = 2.1405e-01, PNorm = 23.0292, GNorm = 3.2265, lr_0 = 7.0752e-04
Validation auc = 0.749296
Epoch 210
Validation auc = 0.745540
Epoch 211
Validation auc = 0.741784
Epoch 212
Validation auc = 0.730047
Epoch 213
Validation auc = 0.737089
Epoch 214
Loss = 1.1732e-01, PNorm = 23.0442, GNorm = 2.2333, lr_0 = 7.0147e-04
Validation auc = 0.738028
Epoch 215
Validation auc = 0.746948
Epoch 216
Validation auc = 0.744601
Epoch 217
Validation auc = 0.747418
Epoch 218
Validation auc = 0.749296
Epoch 219
Loss = 2.1159e-01, PNorm = 23.0596, GNorm = 2.6168, lr_0 = 6.9548e-04
Validation auc = 0.755869
Epoch 220
Validation auc = 0.761033
Epoch 221
Validation auc = 0.751643
Epoch 222
Validation auc = 0.734272
Epoch 223
Validation auc = 0.732864
Epoch 224
Loss = 2.9530e-01, PNorm = 23.0736, GNorm = 8.4290, lr_0 = 6.8953e-04
Validation auc = 0.744601
Epoch 225
Validation auc = 0.762911
Epoch 226
Validation auc = 0.764319
Epoch 227
Validation auc = 0.752113
Epoch 228
Validation auc = 0.749765
Epoch 229
Loss = 1.1856e-01, PNorm = 23.0923, GNorm = 4.0199, lr_0 = 6.8364e-04
Validation auc = 0.744131
Epoch 230
Validation auc = 0.743192
Epoch 231
Validation auc = 0.740845
Epoch 232
Validation auc = 0.721127
Epoch 233
Validation auc = 0.708451
Epoch 234
Loss = 9.0797e-02, PNorm = 23.1097, GNorm = 3.8556, lr_0 = 6.7779e-04
Validation auc = 0.712207
Epoch 235
Validation auc = 0.717371
Epoch 236
Validation auc = 0.713146
Epoch 237
Validation auc = 0.711268
Epoch 238
Validation auc = 0.715962
Epoch 239
Loss = 1.7111e-01, PNorm = 23.1252, GNorm = 8.3870, lr_0 = 6.7200e-04
Validation auc = 0.730516
Epoch 240
Validation auc = 0.741315
Epoch 241
Validation auc = 0.732864
Epoch 242
Validation auc = 0.722535
Epoch 243
Validation auc = 0.715493
Epoch 244
Loss = 1.4743e-01, PNorm = 23.1402, GNorm = 5.0605, lr_0 = 6.6625e-04
Validation auc = 0.715493
Epoch 245
Validation auc = 0.724883
Epoch 246
Validation auc = 0.731925
Epoch 247
Validation auc = 0.732864
Epoch 248
Validation auc = 0.727230
Epoch 249
Loss = 1.1504e-01, PNorm = 23.1529, GNorm = 2.5190, lr_0 = 6.6056e-04
Validation auc = 0.717840
Epoch 250
Validation auc = 0.710329
Epoch 251
Validation auc = 0.704695
Epoch 252
Validation auc = 0.700000
Epoch 253
Validation auc = 0.703756
Epoch 254
Loss = 7.8859e-02, PNorm = 23.1653, GNorm = 3.0210, lr_0 = 6.5491e-04
Validation auc = 0.715023
Epoch 255
Validation auc = 0.723474
Epoch 256
Validation auc = 0.730047
Epoch 257
Validation auc = 0.733333
Epoch 258
Validation auc = 0.735681
Epoch 259
Loss = 1.9716e-01, PNorm = 23.1776, GNorm = 4.3994, lr_0 = 6.4931e-04
Validation auc = 0.738028
Epoch 260
Validation auc = 0.751643
Epoch 261
Validation auc = 0.748826
Epoch 262
Validation auc = 0.736620
Epoch 263
Validation auc = 0.729577
Epoch 264
Loss = 1.5076e-01, PNorm = 23.1900, GNorm = 8.8028, lr_0 = 6.4376e-04
Validation auc = 0.725822
Epoch 265
Validation auc = 0.741784
Epoch 266
Validation auc = 0.745540
Epoch 267
Validation auc = 0.740845
Epoch 268
Validation auc = 0.737089
Epoch 269
Loss = 1.2091e-01, PNorm = 23.2023, GNorm = 3.3461, lr_0 = 6.3826e-04
Validation auc = 0.733803
Epoch 270
Validation auc = 0.721127
Epoch 271
Validation auc = 0.716432
Epoch 272
Validation auc = 0.717840
Epoch 273
Validation auc = 0.712676
Epoch 274
Loss = 9.9567e-02, PNorm = 23.2144, GNorm = 3.8279, lr_0 = 6.3280e-04
Validation auc = 0.711268
Epoch 275
Validation auc = 0.713615
Epoch 276
Validation auc = 0.719718
Epoch 277
Validation auc = 0.724883
Epoch 278
Validation auc = 0.732864
Epoch 279
Loss = 7.2790e-02, PNorm = 23.2267, GNorm = 1.0019, lr_0 = 6.2739e-04
Validation auc = 0.737559
Epoch 280
Validation auc = 0.741784
Epoch 281
Validation auc = 0.743192
Epoch 282
Validation auc = 0.737559
Epoch 283
Validation auc = 0.735681
Epoch 284
Loss = 1.5238e-01, PNorm = 23.2382, GNorm = 8.5275, lr_0 = 6.2203e-04
Validation auc = 0.734272
Epoch 285
Validation auc = 0.727700
Epoch 286
Validation auc = 0.728638
Epoch 287
Validation auc = 0.720188
Epoch 288
Validation auc = 0.707042
Epoch 289
Loss = 1.8484e-01, PNorm = 23.2522, GNorm = 7.2934, lr_0 = 6.1671e-04
Validation auc = 0.700469
Epoch 290
Validation auc = 0.693897
Epoch 291
Validation auc = 0.694366
Epoch 292
Validation auc = 0.699061
Epoch 293
Validation auc = 0.709859
Epoch 294
Loss = 9.8221e-02, PNorm = 23.2681, GNorm = 3.3251, lr_0 = 6.1144e-04
Validation auc = 0.708920
Epoch 295
Validation auc = 0.712676
Epoch 296
Validation auc = 0.723474
Epoch 297
Validation auc = 0.730047
Epoch 298
Validation auc = 0.730516
Epoch 299
Loss = 8.7547e-02, PNorm = 23.2819, GNorm = 1.8552, lr_0 = 6.0621e-04
Validation auc = 0.730516
Model 0 best validation auc = 0.820657 on epoch 15
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.848284
Ensemble test auc = 0.848284
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.704225
Epoch 1
Validation auc = 0.733333
Epoch 2
Validation auc = 0.687324
Epoch 3
Validation auc = 0.762911
Epoch 4
Loss = 1.1971e+00, PNorm = 22.1175, GNorm = 29.8555, lr_0 = 6.5000e-04
Validation auc = 0.767136
Epoch 5
Validation auc = 0.769014
Epoch 6
Validation auc = 0.791549
Epoch 7
Validation auc = 0.780516
Epoch 8
Validation auc = 0.792958
Epoch 9
Loss = 8.9131e-01, PNorm = 22.1424, GNorm = 21.7980, lr_0 = 9.9743e-04
Validation auc = 0.784977
Epoch 10
Validation auc = 0.773709
Epoch 11
Validation auc = 0.776056
Epoch 12
Validation auc = 0.786854
Epoch 13
Validation auc = 0.787324
Epoch 14
Loss = 9.7088e-01, PNorm = 22.1755, GNorm = 37.6820, lr_0 = 9.8890e-04
Validation auc = 0.793897
Epoch 15
Validation auc = 0.794836
Epoch 16
Validation auc = 0.779812
Epoch 17
Validation auc = 0.742254
Epoch 18
Validation auc = 0.737089
Epoch 19
Loss = 8.3066e-01, PNorm = 22.2063, GNorm = 23.2112, lr_0 = 9.8045e-04
Validation auc = 0.751174
Epoch 20
Validation auc = 0.771831
Epoch 21
Validation auc = 0.800469
Epoch 22
Validation auc = 0.800000
Epoch 23
Validation auc = 0.742254
Epoch 24
Loss = 7.7101e-01, PNorm = 22.2346, GNorm = 16.8458, lr_0 = 9.7207e-04
Validation auc = 0.765728
Epoch 25
Validation auc = 0.773709
Epoch 26
Validation auc = 0.770892
Epoch 27
Validation auc = 0.762911
Epoch 28
Validation auc = 0.776056
Epoch 29
Loss = 7.7081e-01, PNorm = 22.2626, GNorm = 27.1802, lr_0 = 9.6376e-04
Validation auc = 0.748357
Epoch 30
Validation auc = 0.752582
Epoch 31
Validation auc = 0.775587
Epoch 32
Validation auc = 0.765258
Epoch 33
Validation auc = 0.784038
Epoch 34
Loss = 6.0389e-01, PNorm = 22.2896, GNorm = 12.1774, lr_0 = 9.5552e-04
Validation auc = 0.789671
Epoch 35
Validation auc = 0.775587
Epoch 36
Validation auc = 0.735211
Epoch 37
Validation auc = 0.692488
Epoch 38
Validation auc = 0.722066
Epoch 39
Loss = 3.8190e-01, PNorm = 22.3167, GNorm = 10.0183, lr_0 = 9.4735e-04
Validation auc = 0.746479
Epoch 40
Validation auc = 0.778873
Epoch 41
Validation auc = 0.775117
Epoch 42
Validation auc = 0.741315
Epoch 43
Validation auc = 0.771831
Epoch 44
Loss = 1.0750e+00, PNorm = 22.3454, GNorm = 22.3083, lr_0 = 9.3925e-04
Validation auc = 0.752582
Epoch 45
Validation auc = 0.744131
Epoch 46
Validation auc = 0.738967
Epoch 47
Validation auc = 0.733333
Epoch 48
Validation auc = 0.730516
Epoch 49
Loss = 3.7106e-01, PNorm = 22.3740, GNorm = 9.5783, lr_0 = 9.3122e-04
Validation auc = 0.762911
Epoch 50
Validation auc = 0.769014
Epoch 51
Validation auc = 0.763380
Epoch 52
Validation auc = 0.752582
Epoch 53
Validation auc = 0.761502
Epoch 54
Loss = 4.5439e-01, PNorm = 22.4011, GNorm = 28.8620, lr_0 = 9.2326e-04
Validation auc = 0.757277
Epoch 55
Validation auc = 0.734272
Epoch 56
Validation auc = 0.730047
Epoch 57
Validation auc = 0.737559
Epoch 58
Validation auc = 0.716901
Epoch 59
Loss = 5.0890e-01, PNorm = 22.4271, GNorm = 10.5472, lr_0 = 9.1537e-04
Validation auc = 0.712676
Epoch 60
Validation auc = 0.704695
Epoch 61
Validation auc = 0.674413
Epoch 62
Validation auc = 0.716432
Epoch 63
Validation auc = 0.741315
Epoch 64
Loss = 8.4092e-01, PNorm = 22.4582, GNorm = 39.4802, lr_0 = 9.0754e-04
Validation auc = 0.776056
Epoch 65
Validation auc = 0.770423
Epoch 66
Validation auc = 0.766197
Epoch 67
Validation auc = 0.752582
Epoch 68
Validation auc = 0.737089
Epoch 69
Loss = 4.4379e-01, PNorm = 22.4898, GNorm = 7.5251, lr_0 = 8.9978e-04
Validation auc = 0.718779
Epoch 70
Validation auc = 0.717371
Epoch 71
Validation auc = 0.736620
Epoch 72
Validation auc = 0.744131
Epoch 73
Validation auc = 0.706103
Epoch 74
Loss = 5.3022e-01, PNorm = 22.5140, GNorm = 19.3337, lr_0 = 8.9209e-04
Validation auc = 0.721596
Epoch 75
Validation auc = 0.739437
Epoch 76
Validation auc = 0.730047
Epoch 77
Validation auc = 0.712676
Epoch 78
Validation auc = 0.711737
Epoch 79
Loss = 4.3205e-01, PNorm = 22.5399, GNorm = 15.6185, lr_0 = 8.8447e-04
Validation auc = 0.715023
Epoch 80
Validation auc = 0.740845
Epoch 81
Validation auc = 0.749296
Epoch 82
Validation auc = 0.747418
Epoch 83
Validation auc = 0.730986
Epoch 84
Loss = 2.2712e-01, PNorm = 22.5610, GNorm = 5.5348, lr_0 = 8.7691e-04
Validation auc = 0.727700
Epoch 85
Validation auc = 0.728638
Epoch 86
Validation auc = 0.732864
Epoch 87
Validation auc = 0.727700
Epoch 88
Validation auc = 0.727230
Epoch 89
Loss = 2.5070e-01, PNorm = 22.5799, GNorm = 12.2541, lr_0 = 8.6941e-04
Validation auc = 0.720657
Epoch 90
Validation auc = 0.722066
Epoch 91
Validation auc = 0.727700
Epoch 92
Validation auc = 0.734272
Epoch 93
Validation auc = 0.746479
Epoch 94
Loss = 4.4957e-01, PNorm = 22.5985, GNorm = 16.4686, lr_0 = 8.6198e-04
Validation auc = 0.716432
Epoch 95
Validation auc = 0.703756
Epoch 96
Validation auc = 0.691080
Epoch 97
Validation auc = 0.705164
Epoch 98
Validation auc = 0.719249
Epoch 99
Loss = 1.9762e-01, PNorm = 22.6199, GNorm = 7.0568, lr_0 = 8.5461e-04
Validation auc = 0.719249
Epoch 100
Validation auc = 0.719718
Epoch 101
Validation auc = 0.715023
Epoch 102
Validation auc = 0.716432
Epoch 103
Validation auc = 0.710798
Epoch 104
Loss = 2.7177e-01, PNorm = 22.6428, GNorm = 11.5969, lr_0 = 8.4730e-04
Validation auc = 0.715493
Epoch 105
Validation auc = 0.736620
Epoch 106
Validation auc = 0.744131
Epoch 107
Validation auc = 0.740376
Epoch 108
Validation auc = 0.699531
Epoch 109
Loss = 2.3058e-01, PNorm = 22.6685, GNorm = 6.5883, lr_0 = 8.4006e-04
Validation auc = 0.665728
Epoch 110
Validation auc = 0.676995
Epoch 111
Validation auc = 0.709859
Epoch 112
Validation auc = 0.728638
Epoch 113
Validation auc = 0.754460
Epoch 114
Loss = 4.1101e-01, PNorm = 22.6907, GNorm = 6.4894, lr_0 = 8.3288e-04
Validation auc = 0.759155
Epoch 115
Validation auc = 0.749765
Epoch 116
Validation auc = 0.752582
Epoch 117
Validation auc = 0.753052
Epoch 118
Validation auc = 0.735681
Epoch 119
Loss = 2.1345e-01, PNorm = 22.7133, GNorm = 8.7786, lr_0 = 8.2576e-04
Validation auc = 0.727700
Epoch 120
Validation auc = 0.712676
Epoch 121
Validation auc = 0.703286
Epoch 122
Validation auc = 0.696244
Epoch 123
Validation auc = 0.699531
Epoch 124
Loss = 2.7725e-01, PNorm = 22.7336, GNorm = 6.8709, lr_0 = 8.1870e-04
Validation auc = 0.710798
Epoch 125
Validation auc = 0.730986
Epoch 126
Validation auc = 0.726761
Epoch 127
Validation auc = 0.722066
Epoch 128
Validation auc = 0.703286
Epoch 129
Loss = 1.2152e-01, PNorm = 22.7513, GNorm = 8.8916, lr_0 = 8.1170e-04
Validation auc = 0.681690
Epoch 130
Validation auc = 0.686385
Epoch 131
Validation auc = 0.692019
Epoch 132
Validation auc = 0.719249
Epoch 133
Validation auc = 0.724413
Epoch 134
Loss = 3.1613e-01, PNorm = 22.7692, GNorm = 8.2530, lr_0 = 8.0476e-04
Validation auc = 0.738498
Epoch 135
Validation auc = 0.756808
Epoch 136
Validation auc = 0.742254
Epoch 137
Validation auc = 0.716901
Epoch 138
Validation auc = 0.724413
Epoch 139
Loss = 2.6199e-01, PNorm = 22.7919, GNorm = 8.6570, lr_0 = 7.9788e-04
Validation auc = 0.735211
Epoch 140
Validation auc = 0.752582
Epoch 141
Validation auc = 0.757746
Epoch 142
Validation auc = 0.763850
Epoch 143
Validation auc = 0.759155
Epoch 144
Loss = 1.8748e-01, PNorm = 22.8121, GNorm = 6.1287, lr_0 = 7.9106e-04
Validation auc = 0.734742
Epoch 145
Validation auc = 0.711737
Epoch 146
Validation auc = 0.704225
Epoch 147
Validation auc = 0.699531
Epoch 148
Validation auc = 0.694366
Epoch 149
Loss = 1.9625e-01, PNorm = 22.8304, GNorm = 6.1068, lr_0 = 7.8430e-04
Validation auc = 0.696714
Epoch 150
Validation auc = 0.715023
Epoch 151
Validation auc = 0.728638
Epoch 152
Validation auc = 0.731455
Epoch 153
Validation auc = 0.725822
Epoch 154
Loss = 1.8204e-01, PNorm = 22.8481, GNorm = 4.9920, lr_0 = 7.7759e-04
Validation auc = 0.733803
Epoch 155
Validation auc = 0.742254
Epoch 156
Validation auc = 0.745070
Epoch 157
Validation auc = 0.737559
Epoch 158
Validation auc = 0.738498
Epoch 159
Loss = 2.2687e-01, PNorm = 22.8655, GNorm = 5.1943, lr_0 = 7.7095e-04
Validation auc = 0.736150
Epoch 160
Validation auc = 0.734272
Epoch 161
Validation auc = 0.734742
Epoch 162
Validation auc = 0.738028
Epoch 163
Validation auc = 0.732394
Epoch 164
Loss = 1.5101e-01, PNorm = 22.8806, GNorm = 6.4837, lr_0 = 7.6436e-04
Validation auc = 0.723474
Epoch 165
Validation auc = 0.709859
Epoch 166
Validation auc = 0.705634
Epoch 167
Validation auc = 0.713615
Epoch 168
Validation auc = 0.700469
Epoch 169
Loss = 2.4134e-01, PNorm = 22.8962, GNorm = 7.8411, lr_0 = 7.5782e-04
Validation auc = 0.692019
Epoch 170
Validation auc = 0.699531
Epoch 171
Validation auc = 0.707042
Epoch 172
Validation auc = 0.719718
Epoch 173
Validation auc = 0.721127
Epoch 174
Loss = 2.0021e-01, PNorm = 22.9144, GNorm = 5.5244, lr_0 = 7.5134e-04
Validation auc = 0.729577
Epoch 175
Validation auc = 0.731455
Epoch 176
Validation auc = 0.723005
Epoch 177
Validation auc = 0.719249
Epoch 178
Validation auc = 0.712207
Epoch 179
Loss = 1.6878e-01, PNorm = 22.9349, GNorm = 5.1583, lr_0 = 7.4492e-04
Validation auc = 0.710798
Epoch 180
Validation auc = 0.729577
Epoch 181
Validation auc = 0.730986
Epoch 182
Validation auc = 0.738498
Epoch 183
Validation auc = 0.727700
Epoch 184
Loss = 2.7826e-01, PNorm = 22.9576, GNorm = 14.4616, lr_0 = 7.3855e-04
Validation auc = 0.725822
Epoch 185
Validation auc = 0.730047
Epoch 186
Validation auc = 0.731455
Epoch 187
Validation auc = 0.727700
Epoch 188
Validation auc = 0.725352
Epoch 189
Loss = 1.8879e-01, PNorm = 22.9824, GNorm = 5.5858, lr_0 = 7.3224e-04
Validation auc = 0.705164
Epoch 190
Validation auc = 0.692019
Epoch 191
Validation auc = 0.692019
Epoch 192
Validation auc = 0.689202
Epoch 193
Validation auc = 0.695775
Epoch 194
Loss = 1.5949e-01, PNorm = 23.0050, GNorm = 4.8704, lr_0 = 7.2598e-04
Validation auc = 0.713146
Epoch 195
Validation auc = 0.728169
Epoch 196
Validation auc = 0.738967
Epoch 197
Validation auc = 0.745540
Epoch 198
Validation auc = 0.737089
Epoch 199
Loss = 3.8936e-01, PNorm = 23.0257, GNorm = 13.6676, lr_0 = 7.1977e-04
Validation auc = 0.735211
Epoch 200
Validation auc = 0.732864
Epoch 201
Validation auc = 0.730516
Epoch 202
Validation auc = 0.713615
Epoch 203
Validation auc = 0.721127
Epoch 204
Loss = 1.6767e-01, PNorm = 23.0502, GNorm = 2.7006, lr_0 = 7.1362e-04
Validation auc = 0.733803
Epoch 205
Validation auc = 0.730516
Epoch 206
Validation auc = 0.724413
Epoch 207
Validation auc = 0.716432
Epoch 208
Validation auc = 0.712676
Epoch 209
Loss = 2.7386e-01, PNorm = 23.0725, GNorm = 3.3971, lr_0 = 7.0752e-04
Validation auc = 0.715493
Epoch 210
Validation auc = 0.720188
Epoch 211
Validation auc = 0.724883
Epoch 212
Validation auc = 0.723944
Epoch 213
Validation auc = 0.723474
Epoch 214
Loss = 2.3713e-01, PNorm = 23.0896, GNorm = 3.4509, lr_0 = 7.0147e-04
Validation auc = 0.727230
Epoch 215
Validation auc = 0.742723
Epoch 216
Validation auc = 0.744601
Epoch 217
Validation auc = 0.739906
Epoch 218
Validation auc = 0.723474
Epoch 219
Loss = 1.3344e-01, PNorm = 23.1057, GNorm = 1.8216, lr_0 = 6.9548e-04
Validation auc = 0.707042
Epoch 220
Validation auc = 0.701878
Epoch 221
Validation auc = 0.678873
Epoch 222
Validation auc = 0.677934
Epoch 223
Validation auc = 0.688732
Epoch 224
Loss = 1.7537e-01, PNorm = 23.1203, GNorm = 2.3299, lr_0 = 6.8953e-04
Validation auc = 0.710329
Epoch 225
Validation auc = 0.717371
Epoch 226
Validation auc = 0.715023
Epoch 227
Validation auc = 0.709859
Epoch 228
Validation auc = 0.713146
Epoch 229
Loss = 1.1120e-01, PNorm = 23.1350, GNorm = 5.9523, lr_0 = 6.8364e-04
Validation auc = 0.712207
Epoch 230
Validation auc = 0.715962
Epoch 231
Validation auc = 0.707512
Epoch 232
Validation auc = 0.702817
Epoch 233
Validation auc = 0.699531
Epoch 234
Loss = 9.6105e-02, PNorm = 23.1506, GNorm = 1.8698, lr_0 = 6.7779e-04
Validation auc = 0.696244
Epoch 235
Validation auc = 0.695305
Epoch 236
Validation auc = 0.694366
Epoch 237
Validation auc = 0.688263
Epoch 238
Validation auc = 0.689671
Epoch 239
Loss = 1.1628e-01, PNorm = 23.1650, GNorm = 3.5444, lr_0 = 6.7200e-04
Validation auc = 0.701878
Epoch 240
Validation auc = 0.702347
Epoch 241
Validation auc = 0.693897
Epoch 242
Validation auc = 0.696244
Epoch 243
Validation auc = 0.699061
Epoch 244
Loss = 1.3425e-01, PNorm = 23.1779, GNorm = 1.8417, lr_0 = 6.6625e-04
Validation auc = 0.708920
Epoch 245
Validation auc = 0.710798
Epoch 246
Validation auc = 0.702817
Epoch 247
Validation auc = 0.694836
Epoch 248
Validation auc = 0.695305
Epoch 249
Loss = 6.6854e-02, PNorm = 23.1902, GNorm = 1.8344, lr_0 = 6.6056e-04
Validation auc = 0.698122
Epoch 250
Validation auc = 0.697653
Epoch 251
Validation auc = 0.698122
Epoch 252
Validation auc = 0.693897
Epoch 253
Validation auc = 0.695775
Epoch 254
Loss = 1.1135e-01, PNorm = 23.2016, GNorm = 3.6233, lr_0 = 6.5491e-04
Validation auc = 0.697183
Epoch 255
Validation auc = 0.706103
Epoch 256
Validation auc = 0.707042
Epoch 257
Validation auc = 0.703756
Epoch 258
Validation auc = 0.707512
Epoch 259
Loss = 1.1212e-01, PNorm = 23.2124, GNorm = 3.2476, lr_0 = 6.4931e-04
Validation auc = 0.700000
Epoch 260
Validation auc = 0.697653
Epoch 261
Validation auc = 0.695775
Epoch 262
Validation auc = 0.698592
Epoch 263
Validation auc = 0.700469
Epoch 264
Loss = 8.3560e-02, PNorm = 23.2236, GNorm = 1.7712, lr_0 = 6.4376e-04
Validation auc = 0.715023
Epoch 265
Validation auc = 0.716901
Epoch 266
Validation auc = 0.715493
Epoch 267
Validation auc = 0.714554
Epoch 268
Validation auc = 0.700939
Epoch 269
Loss = 1.1997e-01, PNorm = 23.2351, GNorm = 4.6456, lr_0 = 6.3826e-04
Validation auc = 0.698122
Epoch 270
Validation auc = 0.693427
Epoch 271
Validation auc = 0.692019
Epoch 272
Validation auc = 0.692488
Epoch 273
Validation auc = 0.694836
Epoch 274
Loss = 6.4539e-02, PNorm = 23.2485, GNorm = 2.1992, lr_0 = 6.3280e-04
Validation auc = 0.692958
Epoch 275
Validation auc = 0.707042
Epoch 276
Validation auc = 0.715493
Epoch 277
Validation auc = 0.728169
Epoch 278
Validation auc = 0.727230
Epoch 279
Loss = 1.5037e-01, PNorm = 23.2625, GNorm = 4.7818, lr_0 = 6.2739e-04
Validation auc = 0.722066
Epoch 280
Validation auc = 0.718779
Epoch 281
Validation auc = 0.723005
Epoch 282
Validation auc = 0.723005
Epoch 283
Validation auc = 0.735681
Epoch 284
Loss = 7.2221e-02, PNorm = 23.2760, GNorm = 1.5214, lr_0 = 6.2203e-04
Validation auc = 0.737559
Epoch 285
Validation auc = 0.743192
Epoch 286
Validation auc = 0.738967
Epoch 287
Validation auc = 0.729108
Epoch 288
Validation auc = 0.733333
Epoch 289
Loss = 8.0964e-02, PNorm = 23.2887, GNorm = 1.5417, lr_0 = 6.1671e-04
Validation auc = 0.742254
Epoch 290
Validation auc = 0.750235
Epoch 291
Validation auc = 0.746009
Epoch 292
Validation auc = 0.737089
Epoch 293
Validation auc = 0.739906
Epoch 294
Loss = 1.3070e-01, PNorm = 23.2993, GNorm = 6.2267, lr_0 = 6.1144e-04
Validation auc = 0.731455
Epoch 295
Validation auc = 0.726761
Epoch 296
Validation auc = 0.729108
Epoch 297
Validation auc = 0.726761
Epoch 298
Validation auc = 0.730047
Epoch 299
Loss = 1.0687e-01, PNorm = 23.3113, GNorm = 3.5827, lr_0 = 6.0621e-04
Validation auc = 0.730986
Model 0 best validation auc = 0.800469 on epoch 21
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.794702
Ensemble test auc = 0.794702
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 392,601
Moving model to cuda
Epoch 0
Validation auc = 0.694366
Epoch 1
Validation auc = 0.728638
Epoch 2
Validation auc = 0.743897
Epoch 3
Validation auc = 0.787324
Epoch 4
Loss = 1.2119e+00, PNorm = 22.1184, GNorm = 35.3745, lr_0 = 6.5000e-04
Validation auc = 0.816901
Epoch 5
Validation auc = 0.833333
Epoch 6
Validation auc = 0.772300
Epoch 7
Validation auc = 0.819249
Epoch 8
Validation auc = 0.793427
Epoch 9
Loss = 1.6798e+00, PNorm = 22.1488, GNorm = 11.8272, lr_0 = 9.9743e-04
Validation auc = 0.799061
Epoch 10
Validation auc = 0.813850
Epoch 11
Validation auc = 0.819249
Epoch 12
Validation auc = 0.830986
Epoch 13
Validation auc = 0.805869
Epoch 14
Loss = 1.1614e+00, PNorm = 22.1905, GNorm = 43.0077, lr_0 = 9.8890e-04
Validation auc = 0.813615
Epoch 15
Validation auc = 0.771831
Epoch 16
Validation auc = 0.777230
Epoch 17
Validation auc = 0.772066
Epoch 18
Validation auc = 0.794836
Epoch 19
Loss = 9.6830e-01, PNorm = 22.2270, GNorm = 15.5104, lr_0 = 9.8045e-04
Validation auc = 0.775587
Epoch 20
Validation auc = 0.771362
Epoch 21
Validation auc = 0.763380
Epoch 22
Validation auc = 0.764789
Epoch 23
Validation auc = 0.784038
Epoch 24
Loss = 5.3427e-01, PNorm = 22.2577, GNorm = 12.4963, lr_0 = 9.7207e-04
Validation auc = 0.779812
Epoch 25
Validation auc = 0.790141
Epoch 26
Validation auc = 0.801408
Epoch 27
Validation auc = 0.788732
Epoch 28
Validation auc = 0.768075
Epoch 29
Loss = 5.6526e-01, PNorm = 22.2859, GNorm = 11.0308, lr_0 = 9.6376e-04
Validation auc = 0.760563
Epoch 30
Validation auc = 0.789671
Epoch 31
Validation auc = 0.803756
Epoch 32
Validation auc = 0.797653
Epoch 33
Validation auc = 0.787324
Epoch 34
Loss = 5.3347e-01, PNorm = 22.3094, GNorm = 11.4923, lr_0 = 9.5552e-04
Validation auc = 0.772300
Epoch 35
Validation auc = 0.756808
Epoch 36
Validation auc = 0.753521
Epoch 37
Validation auc = 0.758216
Epoch 38
Validation auc = 0.772770
Epoch 39
Loss = 5.5802e-01, PNorm = 22.3310, GNorm = 9.1631, lr_0 = 9.4735e-04
Validation auc = 0.768075
Epoch 40
Validation auc = 0.765258
Epoch 41
Validation auc = 0.761502
Epoch 42
Validation auc = 0.751174
Epoch 43
Validation auc = 0.744601
Epoch 44
Loss = 5.2685e-01, PNorm = 22.3521, GNorm = 16.4128, lr_0 = 9.3925e-04
Validation auc = 0.752582
Epoch 45
Validation auc = 0.747887
Epoch 46
Validation auc = 0.737559
Epoch 47
Validation auc = 0.761033
Epoch 48
Validation auc = 0.762441
Epoch 49
Loss = 2.9817e-01, PNorm = 22.3749, GNorm = 8.5714, lr_0 = 9.3122e-04
Validation auc = 0.760094
Epoch 50
Validation auc = 0.757746
Epoch 51
Validation auc = 0.751174
Epoch 52
Validation auc = 0.738967
Epoch 53
Validation auc = 0.752582
Epoch 54
Loss = 4.2732e-01, PNorm = 22.3987, GNorm = 21.2057, lr_0 = 9.2326e-04
Validation auc = 0.757746
Epoch 55
Validation auc = 0.752113
Epoch 56
Validation auc = 0.748826
Epoch 57
Validation auc = 0.745540
Epoch 58
Validation auc = 0.732864
Epoch 59
Loss = 2.3585e-01, PNorm = 22.4203, GNorm = 3.8232, lr_0 = 9.1537e-04
Validation auc = 0.722066
Epoch 60
Validation auc = 0.726761
Epoch 61
Validation auc = 0.728638
Epoch 62
Validation auc = 0.700939
Epoch 63
Validation auc = 0.715962
Epoch 64
Loss = 3.2783e-01, PNorm = 22.4405, GNorm = 16.6143, lr_0 = 9.0754e-04
Validation auc = 0.742723
Epoch 65
Validation auc = 0.751174
Epoch 66
Validation auc = 0.753521
Epoch 67
Validation auc = 0.745070
Epoch 68
Validation auc = 0.729577
Epoch 69
Loss = 5.7589e-01, PNorm = 22.4657, GNorm = 27.5195, lr_0 = 8.9978e-04
Validation auc = 0.741315
Epoch 70
Validation auc = 0.756808
Epoch 71
Validation auc = 0.758685
Epoch 72
Validation auc = 0.749296
Epoch 73
Validation auc = 0.768075
Epoch 74
Loss = 3.6518e-01, PNorm = 22.4932, GNorm = 13.0679, lr_0 = 8.9209e-04
Validation auc = 0.759155
Epoch 75
Validation auc = 0.761502
Epoch 76
Validation auc = 0.738498
Epoch 77
Validation auc = 0.750704
Epoch 78
Validation auc = 0.762441
Epoch 79
Loss = 4.5905e-01, PNorm = 22.5217, GNorm = 19.9950, lr_0 = 8.8447e-04
Validation auc = 0.759624
Epoch 80
Validation auc = 0.765728
Epoch 81
Validation auc = 0.767136
Epoch 82
Validation auc = 0.758216
Epoch 83
Validation auc = 0.734272
Epoch 84
Loss = 3.5066e-01, PNorm = 22.5507, GNorm = 4.5552, lr_0 = 8.7691e-04
Validation auc = 0.722066
Epoch 85
Validation auc = 0.738498
Epoch 86
Validation auc = 0.735211
Epoch 87
Validation auc = 0.729108
Epoch 88
Validation auc = 0.730986
Epoch 89
Loss = 1.9105e-01, PNorm = 22.5737, GNorm = 4.6939, lr_0 = 8.6941e-04
Validation auc = 0.727700
Epoch 90
Validation auc = 0.725822
Epoch 91
Validation auc = 0.720188
Epoch 92
Validation auc = 0.703286
Epoch 93
Validation auc = 0.710329
Epoch 94
Loss = 3.3232e-01, PNorm = 22.5952, GNorm = 6.4697, lr_0 = 8.6198e-04
Validation auc = 0.740845
Epoch 95
Validation auc = 0.755399
Epoch 96
Validation auc = 0.769014
Epoch 97
Validation auc = 0.760563
Epoch 98
Validation auc = 0.754460
Epoch 99
Loss = 2.5590e-01, PNorm = 22.6184, GNorm = 4.8133, lr_0 = 8.5461e-04
Validation auc = 0.753521
Epoch 100
Validation auc = 0.747887
Epoch 101
Validation auc = 0.714319
Epoch 102
Validation auc = 0.764319
Epoch 103
Validation auc = 0.754930
Epoch 104
Loss = 4.4386e-01, PNorm = 22.6484, GNorm = 20.0401, lr_0 = 8.4730e-04
Validation auc = 0.774178
Epoch 105
Validation auc = 0.769484
Epoch 106
Validation auc = 0.776995
Epoch 107
Validation auc = 0.774178
Epoch 108
Validation auc = 0.777465
Epoch 109
Loss = 2.2494e-01, PNorm = 22.6828, GNorm = 5.8482, lr_0 = 8.4006e-04
Validation auc = 0.749765
Epoch 110
Validation auc = 0.747887
Epoch 111
Validation auc = 0.764789
Epoch 112
Validation auc = 0.763380
Epoch 113
Validation auc = 0.746479
Epoch 114
Loss = 5.2274e-01, PNorm = 22.7142, GNorm = 12.6531, lr_0 = 8.3288e-04
Validation auc = 0.731925
Epoch 115
Validation auc = 0.740845
Epoch 116
Validation auc = 0.734742
Epoch 117
Validation auc = 0.717840
Epoch 118
Validation auc = 0.707981
Epoch 119
Loss = 2.2140e-01, PNorm = 22.7414, GNorm = 9.9933, lr_0 = 8.2576e-04
Validation auc = 0.713146
Epoch 120
Validation auc = 0.730047
Epoch 121
Validation auc = 0.734742
Epoch 122
Validation auc = 0.734742
Epoch 123
Validation auc = 0.728638
Epoch 124
Loss = 1.9276e-01, PNorm = 22.7606, GNorm = 6.1486, lr_0 = 8.1870e-04
Validation auc = 0.735681
Epoch 125
Validation auc = 0.748357
Epoch 126
Validation auc = 0.732864
Epoch 127
Validation auc = 0.726761
Epoch 128
Validation auc = 0.723944
Epoch 129
Loss = 1.8663e-01, PNorm = 22.7794, GNorm = 4.0012, lr_0 = 8.1170e-04
Validation auc = 0.722066
Epoch 130
Validation auc = 0.731455
Epoch 131
Validation auc = 0.737559
Epoch 132
Validation auc = 0.740845
Epoch 133
Validation auc = 0.743662
Epoch 134
Loss = 2.2978e-01, PNorm = 22.7975, GNorm = 3.2718, lr_0 = 8.0476e-04
Validation auc = 0.737089
Epoch 135
Validation auc = 0.736620
Epoch 136
Validation auc = 0.736150
Epoch 137
Validation auc = 0.736620
Epoch 138
Validation auc = 0.742254
Epoch 139
Loss = 2.5818e-01, PNorm = 22.8150, GNorm = 6.1478, lr_0 = 7.9788e-04
Validation auc = 0.735211
Epoch 140
Validation auc = 0.725822
Epoch 141
Validation auc = 0.708920
Epoch 142
Validation auc = 0.712676
Epoch 143
Validation auc = 0.707981
Epoch 144
Loss = 2.0025e-01, PNorm = 22.8335, GNorm = 4.2001, lr_0 = 7.9106e-04
Validation auc = 0.712676
Epoch 145
Validation auc = 0.713615
Epoch 146
Validation auc = 0.713615
Epoch 147
Validation auc = 0.708920
Epoch 148
Validation auc = 0.713615
Epoch 149
Loss = 1.4390e-01, PNorm = 22.8506, GNorm = 1.6742, lr_0 = 7.8430e-04
Validation auc = 0.724413
Epoch 150
Validation auc = 0.724883
Epoch 151
Validation auc = 0.735681
Epoch 152
Validation auc = 0.746948
Epoch 153
Validation auc = 0.743192
Epoch 154
Loss = 1.9015e-01, PNorm = 22.8675, GNorm = 5.9699, lr_0 = 7.7759e-04
Validation auc = 0.746009
Epoch 155
Validation auc = 0.739906
Epoch 156
Validation auc = 0.741784
Epoch 157
Validation auc = 0.739437
Epoch 158
Validation auc = 0.743192
Epoch 159
Loss = 2.5787e-01, PNorm = 22.8832, GNorm = 5.6909, lr_0 = 7.7095e-04
Validation auc = 0.745070
Epoch 160
Validation auc = 0.744601
Epoch 161
Validation auc = 0.740845
Epoch 162
Validation auc = 0.745070
Epoch 163
Validation auc = 0.746009
Epoch 164
Loss = 1.8510e-01, PNorm = 22.8991, GNorm = 5.8699, lr_0 = 7.6436e-04
Validation auc = 0.738028
Epoch 165
Validation auc = 0.713615
Epoch 166
Validation auc = 0.697183
Epoch 167
Validation auc = 0.707512
Epoch 168
Validation auc = 0.712676
Epoch 169
Loss = 1.9621e-01, PNorm = 22.9160, GNorm = 8.2762, lr_0 = 7.5782e-04
Validation auc = 0.710798
Epoch 170
Validation auc = 0.710329
Epoch 171
Validation auc = 0.718779
Epoch 172
Validation auc = 0.738498
Epoch 173
Validation auc = 0.747887
Epoch 174
Loss = 2.1979e-01, PNorm = 22.9321, GNorm = 4.3961, lr_0 = 7.5134e-04
Validation auc = 0.746948
Epoch 175
Validation auc = 0.731455
Epoch 176
Validation auc = 0.716901
Epoch 177
Validation auc = 0.715962
Epoch 178
Validation auc = 0.716432
Epoch 179
Loss = 2.5389e-01, PNorm = 22.9473, GNorm = 6.8908, lr_0 = 7.4492e-04
Validation auc = 0.722535
Epoch 180
Validation auc = 0.717840
Epoch 181
Validation auc = 0.720657
Epoch 182
Validation auc = 0.729108
Epoch 183
Validation auc = 0.725352
Epoch 184
Loss = 1.6790e-01, PNorm = 22.9631, GNorm = 5.6280, lr_0 = 7.3855e-04
Validation auc = 0.722066
Epoch 185
Validation auc = 0.711268
Epoch 186
Validation auc = 0.706573
Epoch 187
Validation auc = 0.707512
Epoch 188
Validation auc = 0.708451
Epoch 189
Loss = 1.1376e-01, PNorm = 22.9791, GNorm = 2.9710, lr_0 = 7.3224e-04
Validation auc = 0.713146
Epoch 190
Validation auc = 0.706103
Epoch 191
Validation auc = 0.709859
Epoch 192
Validation auc = 0.717840
Epoch 193
Validation auc = 0.732394
Epoch 194
Loss = 1.5539e-01, PNorm = 22.9971, GNorm = 4.7181, lr_0 = 7.2598e-04
Validation auc = 0.729108
Epoch 195
Validation auc = 0.727700
Epoch 196
Validation auc = 0.737559
Epoch 197
Validation auc = 0.743662
Epoch 198
Validation auc = 0.751174
Epoch 199
Loss = 3.3698e-01, PNorm = 23.0145, GNorm = 8.6504, lr_0 = 7.1977e-04
Validation auc = 0.751643
Epoch 200
Validation auc = 0.739437
Epoch 201
Validation auc = 0.730986
Epoch 202
Validation auc = 0.730986
Epoch 203
Validation auc = 0.739906
Epoch 204
Loss = 2.4918e-01, PNorm = 23.0320, GNorm = 12.9491, lr_0 = 7.1362e-04
Validation auc = 0.744601
Epoch 205
Validation auc = 0.731925
Epoch 206
Validation auc = 0.724413
Epoch 207
Validation auc = 0.713146
Epoch 208
Validation auc = 0.716432
Epoch 209
Loss = 1.4228e-01, PNorm = 23.0496, GNorm = 7.3637, lr_0 = 7.0752e-04
Validation auc = 0.727700
Epoch 210
Validation auc = 0.734742
Epoch 211
Validation auc = 0.730516
Epoch 212
Validation auc = 0.726761
Epoch 213
Validation auc = 0.727230
Epoch 214
Loss = 1.5477e-01, PNorm = 23.0685, GNorm = 4.0016, lr_0 = 7.0147e-04
Validation auc = 0.723474
Epoch 215
Validation auc = 0.724883
Epoch 216
Validation auc = 0.722066
Epoch 217
Validation auc = 0.722066
Epoch 218
Validation auc = 0.720657
Epoch 219
Loss = 1.5554e-01, PNorm = 23.0857, GNorm = 4.0098, lr_0 = 6.9548e-04
Validation auc = 0.724413
Epoch 220
Validation auc = 0.734272
Epoch 221
Validation auc = 0.749765
Epoch 222
Validation auc = 0.757746
Epoch 223
Validation auc = 0.754460
Epoch 224
Loss = 2.3239e-01, PNorm = 23.1002, GNorm = 4.1265, lr_0 = 6.8953e-04
Validation auc = 0.742254
Epoch 225
Validation auc = 0.728638
Epoch 226
Validation auc = 0.718310
Epoch 227
Validation auc = 0.721127
Epoch 228
Validation auc = 0.718779
Epoch 229
Loss = 6.9456e-02, PNorm = 23.1162, GNorm = 1.1582, lr_0 = 6.8364e-04
Validation auc = 0.709859
Epoch 230
Validation auc = 0.701878
Epoch 231
Validation auc = 0.704695
Epoch 232
Validation auc = 0.723005
Epoch 233
Validation auc = 0.730986
Epoch 234
Loss = 2.3872e-01, PNorm = 23.1324, GNorm = 7.4080, lr_0 = 6.7779e-04
Validation auc = 0.724413
Epoch 235
Validation auc = 0.726291
Epoch 236
Validation auc = 0.726761
Epoch 237
Validation auc = 0.724883
Epoch 238
Validation auc = 0.729108
Epoch 239
Loss = 1.7811e-01, PNorm = 23.1495, GNorm = 6.2773, lr_0 = 6.7200e-04
Validation auc = 0.725822
Epoch 240
Validation auc = 0.718779
Epoch 241
Validation auc = 0.732864
Epoch 242
Validation auc = 0.746948
Epoch 243
Validation auc = 0.754930
Epoch 244
Loss = 2.3119e-01, PNorm = 23.1690, GNorm = 10.7077, lr_0 = 6.6625e-04
Validation auc = 0.758685
Epoch 245
Validation auc = 0.752582
Epoch 246
Validation auc = 0.743662
Epoch 247
Validation auc = 0.727230
Epoch 248
Validation auc = 0.723944
Epoch 249
Loss = 1.4836e-01, PNorm = 23.1874, GNorm = 3.3101, lr_0 = 6.6056e-04
Validation auc = 0.731455
Epoch 250
Validation auc = 0.731455
Epoch 251
Validation auc = 0.728638
Epoch 252
Validation auc = 0.719249
Epoch 253
Validation auc = 0.718310
Epoch 254
Loss = 2.6889e-01, PNorm = 23.2091, GNorm = 9.8300, lr_0 = 6.5491e-04
Validation auc = 0.713146
Epoch 255
Validation auc = 0.718779
Epoch 256
Validation auc = 0.721127
Epoch 257
Validation auc = 0.719718
Epoch 258
Validation auc = 0.715493
Epoch 259
Loss = 1.0413e-01, PNorm = 23.2273, GNorm = 1.9281, lr_0 = 6.4931e-04
Validation auc = 0.716432
Epoch 260
Validation auc = 0.717840
Epoch 261
Validation auc = 0.719718
Epoch 262
Validation auc = 0.723005
Epoch 263
Validation auc = 0.721596
Epoch 264
Loss = 1.3286e-01, PNorm = 23.2424, GNorm = 8.1715, lr_0 = 6.4376e-04
Validation auc = 0.719718
Epoch 265
Validation auc = 0.719249
Epoch 266
Validation auc = 0.728169
Epoch 267
Validation auc = 0.725822
Epoch 268
Validation auc = 0.727700
Epoch 269
Loss = 1.1002e-01, PNorm = 23.2570, GNorm = 3.6506, lr_0 = 6.3826e-04
Validation auc = 0.729577
Epoch 270
Validation auc = 0.728638
Epoch 271
Validation auc = 0.727230
Epoch 272
Validation auc = 0.719718
Epoch 273
Validation auc = 0.717371
Epoch 274
Loss = 1.2254e-01, PNorm = 23.2698, GNorm = 1.4095, lr_0 = 6.3280e-04
Validation auc = 0.725822
Epoch 275
Validation auc = 0.727700
Epoch 276
Validation auc = 0.737089
Epoch 277
Validation auc = 0.741784
Epoch 278
Validation auc = 0.734742
Epoch 279
Loss = 9.6591e-02, PNorm = 23.2820, GNorm = 4.1966, lr_0 = 6.2739e-04
Validation auc = 0.728169
Epoch 280
Validation auc = 0.724883
Epoch 281
Validation auc = 0.723005
Epoch 282
Validation auc = 0.723474
Epoch 283
Validation auc = 0.726291
Epoch 284
Loss = 1.3338e-01, PNorm = 23.2943, GNorm = 2.3242, lr_0 = 6.2203e-04
Validation auc = 0.731455
Epoch 285
Validation auc = 0.747418
Epoch 286
Validation auc = 0.754460
Epoch 287
Validation auc = 0.753521
Epoch 288
Validation auc = 0.748826
Epoch 289
Loss = 8.6143e-02, PNorm = 23.3079, GNorm = 2.6253, lr_0 = 6.1671e-04
Validation auc = 0.730047
Epoch 290
Validation auc = 0.718310
Epoch 291
Validation auc = 0.710329
Epoch 292
Validation auc = 0.705634
Epoch 293
Validation auc = 0.715023
Epoch 294
Loss = 1.3253e-01, PNorm = 23.3210, GNorm = 3.8168, lr_0 = 6.1144e-04
Validation auc = 0.715493
Epoch 295
Validation auc = 0.718310
Epoch 296
Validation auc = 0.723474
Epoch 297
Validation auc = 0.729108
Epoch 298
Validation auc = 0.727230
Epoch 299
Loss = 1.3735e-01, PNorm = 23.3330, GNorm = 5.1417, lr_0 = 6.0621e-04
Validation auc = 0.726761
Model 0 best validation auc = 0.833333 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.712824
Ensemble test auc = 0.712824
10-fold cross validation
	Seed 0 ==> test auc = 0.849488
	Seed 1 ==> test auc = 0.797110
	Seed 2 ==> test auc = 0.865744
	Seed 3 ==> test auc = 0.697772
	Seed 4 ==> test auc = 0.818784
	Seed 5 ==> test auc = 0.893438
	Seed 6 ==> test auc = 0.827213
	Seed 7 ==> test auc = 0.848284
	Seed 8 ==> test auc = 0.794702
	Seed 9 ==> test auc = 0.712824
Overall test auc = 0.810536 +/- 0.059919
Elapsed time = 0:03:24
